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Essay, 7 pages (1800 words)

Dimethylamine c2h7n structure

Contents

  • Retention Index (Linear):
Molecular Formula C 2 H 7 N
Average mass 45. 084 Da
Density 0. 6±0. 1 g/cm 3
Boiling Point 6. 1±3. 0 °C at 760 mmHg
Flash Point -56. 1±8. 8 °C
Molar Refractivity 14. 9±0. 3 cm 3
Polarizability 5. 9±0. 5 10 -24 cm 3
Surface Tension 15. 5±3. 0 dyne/cm
Molar Volume 70. 4±3. 0 cm 3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -92 °COxford University Chemical Safety Data (No longer updated)More details
      -92 °CJean-Claude Bradley Open Melting Point Dataset13102, 16011
      -92. 2 °CJean-Claude Bradley Open Melting Point Dataset22407
      -37 °CSynQuest66318, 3131-1-X3
      -93 °CLabNetworkLN00164054
      -96 °CFooDBFDB012589
    • Experimental Boiling Point:

      44 F (6. 6667 °C)NIOSHIP8750000
      7. 4 °COxford University Chemical Safety Data (No longer updated)More details
      60 °CAlfa AesarH27665
      52 °CSynQuest66318, 3131-1-X3
      60 °COakwood[051280]
      60 °CLabNetworkLN00164054
      7 °CFooDBFDB012589
    • Experimental Ionization Potent:

      8. 24 EvNIOSHIP8750000
    • Experimental Vapor Pressure:

      1. 7 atm (1292 mmHg)NIOSHIP8750000
    • Experimental LogP:

      -0. 38Egon Willighagenhttp://dx. doi. org/10. 1021/ci050282s
    • Experimental Flash Point:

      20 F (-6. 6667 °C)(Gas, Liquid, None)NIOSHIP8750000
      -6 °COxford University Chemical Safety Data (No longer updated)More details
      5 °CAlfa Aesar
      -36 °CAlfa Aesar
      15 °CAlfa Aesar
      5 °F (-15 °C)Alfa AesarH27261
      15 °F (-9. 4444 °C)Alfa Aesar43261, 31458
      -36 °F (-37. 7778 °C)Alfa AesarH27665
      16 °CSynQuest66318, 3131-1-X3
      16 °COakwood[044754]
      -36 °COakwood[051280]
      -36 °CLabNetworkLN00164054
    • Experimental Freezing Point:

      -134 F (-92. 2222 °C)NIOSHIP8750000
    • Experimental Gravity:

      0. 775 g/mLAlfa AesarH27261
      0. 89 g/mLAlfa Aesar43261, 31458
      0. 85 g/mLAlfa AesarH27665
      0. 89 g/mLSynQuest3131-1-X3
      0. 89 g/mLOakwood[044754]
      0. 85 g/mLOakwood[051280]
      0. 89 g/mLFluorochem044754
      0. 85 g/mLFluorochem
      0. 775 g/lFluorochem044754
      0. 85 g/lFluorochem051280
    • Experimental Refraction Index:

      1. 37Alfa Aesar43261, 31458
      1. 37SynQuest66318, 3131-1-X3
  • Miscellaneous
    • Appearance:

      Colorless gas with an ammonia- or fish-like odor. [Note: A liquid below 44F. Shipped as a liquefied compressed gas.]NIOSHIP8750000
      colourless gas with strong ammonia-like smellOxford University Chemical Safety Data (No longer updated)More details
    • Stability:

      Stable. Generally used as a solution in water at concentrationsup to around 40%. Extremely flammable in the pure form. Incompatible with strongoxidizing agents. Oxford University Chemical Safety Data (No longer updated)More details
    • Toxicity:

      ORL-RAT LD50 698 mg kg-1, ORL-GPG LD50 240 mg kg-1, IPR-MUS LD50 736 mg kg-1, ORL-RBT LD50 240 mg kg-1Oxford University Chemical Safety Data (No longer updated)More details
    • Safety:

      11-19-36/37Alfa AesarH27665
      11-20-37/38-41Alfa Aesar31458, 43261
      11-23/24/25-37/38-39/23/24/25-41Alfa AesarH27261
      3Alfa Aesar31458, 43261, H27261, H27665
      4-9-16-20-23-26-27-33-36/37/39-45-60Alfa AesarH27261
      9-16-23-26-33-39-60Alfa AesarH27665
      9-16-23-26-36/37/39Alfa Aesar31458, 43261
      DangerAlfa Aesar31458, 43261, H27261, H27665
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyesAlfa Aesar31458, 43261
      H225-H311-H331-H370-H314Alfa AesarH27261
      H225-H314-H351-H335-H336-EUH019Alfa AesarH27665
      H225-H331-H318-H302-H315-H335Alfa Aesar31458, 43261
      Highly Flammable/Corrosive/HygroscopicSynQuest3131-1-X3, 66318
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501aAlfa AesarH27665
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501aAlfa Aesar31458, 43261
      P210-P303+P361+P353-P305+P351+P338-P361-P405-P501aAlfa AesarH27261
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated)More details
    • First-Aid:

      Eye: Irrigate immediately (liquid)/Frostbite Skin: Water flush immediately (liquid)/Frostbite Breathing: Respiratory supportNIOSHIP8750000
    • Exposure Routes:

      inhalation, skin and/or eye contact (liquid)NIOSHIP8750000
    • Symptoms:

      Irritation nose, throat; sneezing, cough, dyspnea (breathing difficulty); pulmonary edema; conjunctivitis; dermatitis; liquid: frostbiteNIOSHIP8750000
    • Target Organs:

      Eyes, skin, respiratory systemNIOSHIP8750000
    • Incompatibility:

      Strong oxidizers, chlorine, mercury, acraldehyde, fluorides, maleic anhydride, aluminum, brass, copper, zincNIOSHIP8750000
    • Personal Protection:

      Skin: Prevent skin contact (liquid)/Frostbite Eyes: Prevent eye contact (liquid)/Frostbite Wash skin: When contaminated (liquid) Remove: When wet (flammable) Change: No recommendation Provide: Eyewash(liquid), Quick drench (liquid), Frostbite washNIOSHIP8750000
    • Exposure Limits:

      NIOSH REL : TWA 10 ppm (18 mg/m 3 ) OSHA PEL : TWA 10 ppm (18 mg/m 3 )NIOSHIP8750000
  • Gas Chromatography
    • Retention Index (Kovats):

      419 (estimated with error: 83)NIST Spectramainlib_291481, replib_158546, replib_229435
      405 (Program type: Isothermal; Col… (show more)umn class: Semi-standard non-polar; Column length: 2. 7 m; Column type: Packed; Start T: 100 C; CAS no: 124403; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb GAW; Data type: Kovats RI; Authors: Golovnya, R. V.; Zhuravleva, N. L.; Svetlova, N. I.; Grigor’eva, D. N., Gas-chromatographic separation of secondary normal alphatic amines, J. Anal. Chem. USSR (Engl. Transl.), 35(10), 1980, 1280-1285, In original 1976-1981.)NIST Spectranist ri
      434 (Program type: Isothermal; Col… (show more)umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 124403; Active phase: Apiezon L; Data type: Kovats RI; Authors: Golovnya, R. V.; Zhuravleva, I. L., Gas Chromatographic Method of Identification of n-Aliphatic Amines Through the Use of Donor-Acceptor Interaction with Phosphate, Chromatographia, 6(12), 1973, 508-513.)NIST Spectranist ri
      458 (Program type: Isothermal; Col… (show more)umn class: Semi-standard non-polar; Column length: 2. 26 m; Column type: Packed; Start T: 130 C; CAS no: 124403; Active phase: Apiezon L; Substrate: Teflon-Haloport; Data type: Kovats RI; Authors: Landault, C.; Guiochon, G., Separation des amines par chromatographie gaz-liquide en utilisant le teflon comme support, J. Chromatogr., 13, 1964, 327-336.)NIST Spectranist ri
      646 (Program type: Isothermal; Col… (show more)umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 124403; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.)NIST Spectranist ri
      650 (Program type: Isothermal; Col… (show more)umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 124403; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.)NIST Spectranist ri
    • Retention Index (Normal Alkane):

      434 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column type: Capillary; CAS no: 124403; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 24(10), 2007, 1404-1408.)NIST Spectranist ri
      425 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 124403; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0. 10 um; Data type: Normal alkane RI; Authors: Zenkevich, I. G., Experimentally measured retention indices., 2005.)NIST Spectranist ri
    • Retention Index (Linear):

      426 (Program type: Ramp; Column cl… (show more)ass: Semi-standard non-polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 124403; Active phase: DB-5; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Flamini, G.; Luigi Cioni, P.; Morelli, I., Volatiles from leaves, fruits, and virgin oil from Olea europaea Cv. Olivastra Seggianese from Italy, J. Agric. Food Chem., 51, 2003, 1382-1386.)NIST Spectranist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0. 6±0. 1 g/cm 3
Boiling Point: 6. 1±3. 0 °C at 760 mmHg
Vapour Pressure: 1520. 3±0. 0 mmHg at 25°C
Enthalpy of Vaporization: 26. 4±0. 0 kJ/mol
Flash Point: -56. 1±8. 8 °C
Index of Refraction: 1. 344
Molar Refractivity: 14. 9±0. 3 cm 3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0. 43
ACD/LogD (pH 5. 5): -3. 38
ACD/BCF (pH 5. 5): 1. 00
ACD/KOC (pH 5. 5): 1. 00
ACD/LogD (pH 7. 4): -3. 18
ACD/BCF (pH 7. 4): 1. 00
ACD/KOC (pH 7. 4): 1. 00
Polar Surface Area: 12 Å 2
Polarizability: 5. 9±0. 5 10 -24 cm 3
Surface Tension: 15. 5±3. 0 dyne/cm
Molar Volume: 70. 4±3. 0 cm 3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1. 67 estimate) = -0. 17Log Kow (Exper. database match) = -0. 38Exper. Ref: Hansch, C et al. (1995)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 16. 06 (Adapted Stein & Brown method)Melting Pt (deg C): -106. 24 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 1. 47E+003 (Mean VP of Antoine & Grain methods)MP (exp database): -92. 2 deg CBP (exp database): 6. 8 deg CVP (exp database): 1. 52E+03 mm Hg at 25 deg CWater Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 1e+006log Kow used: -0. 38 (expkow database)no-melting pt equation usedWater Sol (Exper. database match) = 1. 63e+006 mg/L (40 deg C)Exper. Ref: SCHWEIZER, AE ET AL. (1978)Water Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 1e+006 mg/LWat Sol (Exper. database match) = 1630000. 00Exper. Ref: SCHWEIZER, AE ET AL. (1978)ECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Aliphatic AminesHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 1. 66E-005 atm-m3/moleGroup Method: 1. 81E-005 atm-m3/moleExper Database: 1. 77E-05 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 4. 508E-005 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: -0. 38 (exp database)Log Kaw used: -3. 140 (exp database)Log Koa (KOAWIN v1. 10 estimate): 2. 760Log Koa (experimental database): 2. 000Probability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 8799Biowin2 (Non-Linear Model) : 0. 9701Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3. 1240 (weeks )Biowin4 (Primary Survey Model) : 3. 8260 (days )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 6121Biowin6 (MITI Non-Linear Model): 0. 7268Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0. 8542Ready Biodegradability Prediction: YESHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 2. 03E+005 Pa (1. 52E+003 mm Hg)Log Koa (Exp database): 2. 000Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1. 48E-011 Octanol/air (Koa) model: 2. 45E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5. 35E-010 Mackay model : 1. 18E-009 Octanol/air (Koa) model: 1. 96E-009 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65. 5296 E-12 cm3/molecule-secHalf-Life = 0. 163 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 1. 959 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 8. 59E-010 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 13. 4Log Koc: 1. 127 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1. 67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2. 17): Log BCF from regression-based method = 0. 500 (BCF = 3. 162)log Kow used: -0. 38 (expkow database)Volatilization from Water: Henry LC: 1. 77E-005 atm-m3/mole (Henry experimental database)Half-Life from Model River: 22. 89 hoursHalf-Life from Model Lake : 306. 1 hours (12. 75 days)Removal In Wastewater Treatment: Total removal: 2. 81 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 74 percentTotal to Air: 0. 98 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 712 3. 78 1000 Water 48. 9 360 1000 Soil 50. 3 720 1000 Sediment 0. 0898 3. 24e+003 0 Persistence Time: 304 hr 

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