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Trifluoroethylamine c2h4f3n structure

Subject: Others
Info
  • Published: September 27, 2022
  • Updated: September 27, 2022
  • Language: English
  • Downloads: 44
Table of Contents
  1. Experimental Boiling Point:
  2. Experimental Optical Rotation:
  3. Experimental Vapor Pressure:
  4. Experimental Flash Point:
  5. Experimental Gravity:
  6. Experimental Refraction Index:
  7. Appearance:
  8. Safety:
  9. Retention Index (Kovats):

Contents

  • Retention Index (Kovats):
Molecular Formula C 2 H 4 F 3 N
Average mass 99. 055 Da
Density 1. 2±0. 1 g/cm 3
Boiling Point 36. 0±35. 0 °C at 760 mmHg
Flash Point -16. 7±0. 0 °C
Molar Refractivity 15. 3±0. 3 cm 3
Polarizability 6. 1±0. 5 10 -24 cm 3
Surface Tension 16. 5±3. 0 dyne/cm
Molar Volume 81. 6±3. 0 cm 3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      36-38 °CAlfa Aesar
      37-38 °CManchester OrganicsE19400
      37-38 °CMatrix Scientific
      36-38 °CAlfa AesarB20789
      37-38 °CMatrix Scientific003711
      36-37 °CSynQuest26745, 3130-3-04
      37-38 °COakwood003057
      36-37 °CLabNetworkLN00008843

    • Experimental Optical Rotation:

      1. 301Matrix Scientific003711

    • Experimental Vapor Pressure:

      450 mmHgSynQuest
      450 °CSynQuest26745
      450 mmHgSynQuest26745, 3130-3-04

    • Experimental Flash Point:

      -16 °CAlfa Aesar
      -16 °CAlfa Aesar
      -16 °F (-26. 6667 °C)Alfa AesarB20789
      -16 °CSynQuest26745, 3130-3-04
      -16 °COakwood003057
      -17 °CLabNetworkLN00008843

    • Experimental Gravity:

      25 g/mLSynQuest3130-3-04
      1. 245 g/mLAlfa AesarB20789
      1. 245 g/mLMatrix Scientific003711
      1. 259 g/mLSynQuest3130-3-04
      1. 245 g/mLOakwood003057
      1. 245 g/mLFluorochem
      1. 245 g/lFluorochem003057

    • Experimental Refraction Index:

      1. 295Alfa AesarB20789
      1. 301Matrix Scientific003711
      1. 295SynQuest26745, 3130-3-04
  • Miscellaneous

    • Appearance:

      Not AvailableNovochemy[NC-30406]

    • Safety:

      11/20/1934Alfa AesarB20789
      11/20/1934 12: 00: 00 AMAlfa AesarB20789
      11-20-34Alfa AesarB20789
      20/21/22Novochemy[NC-30406]
      20/21/36/37/39Novochemy[NC-30406]
      3Alfa AesarB20789
      3-9-16-26-36/37/39-45Alfa AesarB20789
      DangerAlfa AesarB20789
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyesAlfa AesarB20789
      GHS07; GHS09Novochemy[NC-30406]
      H225-H314-H332Alfa AesarB20789
      H304; H403Novochemy[NC-30406]
      Highly Flammable/Corrosive/Harmful/Keep ColdSynQuest26745, 3130-3-04
      IRRITANT-HARMFUL, FLAMMABLE, CORROSIVEMatrix Scientific003711
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501aAlfa AesarB20789
      P305+P351+P338; P376; P270Novochemy[NC-30406]
      R11, 20/21/22, R36/37/38SynQuest26745, 3130-3-04
      R11, R22, R34, R52/53SynQuest3130-3-04
      R22Novochemy[NC-30406]
      S3/7, S15, S16, S24/25, S36/37/39, S45SynQuest26745, 3130-3-04
      S3/7, S16, S24/25, S26, S36/37/39, S45, S61SynQuest3130-3-04
      WarningNovochemy[NC-30406]
  • Gas Chromatography

    • Retention Index (Kovats):

      297 (estimated with error: 89)NIST Spectramainlib_118517, replib_238208

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

Density: 1. 2±0. 1 g/cm 3
Boiling Point: 36. 0±35. 0 °C at 760 mmHg
Vapour Pressure: 501. 5±0. 1 mmHg at 25°C
Enthalpy of Vaporization: 28. 1±3. 0 kJ/mol
Flash Point:-16. 7±0. 0 °C
Index of Refraction: 1. 301
Molar Refractivity: 15. 3±0. 3 cm 3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0. 24
ACD/LogD (pH 5. 5):-0. 12
ACD/BCF (pH 5. 5): 1. 00
ACD/KOC (pH 5. 5): 15. 15
ACD/LogD (pH 7. 4): 0. 16
ACD/BCF (pH 7. 4): 1. 00
ACD/KOC (pH 7. 4): 28. 92
Polar Surface Area: 26 Å 2
Polarizability: 6. 1±0. 5 10 -24 cm 3
Surface Tension: 16. 5±3. 0 dyne/cm
Molar Volume: 81. 6±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. 27Log Kow (Exper. database match) = 0. 24Exper. Ref: Hansch, C et al. (1995)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 18. 12 (Adapted Stein & Brown method)Melting Pt (deg C): -88. 25 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 475 (Mean VP of Antoine & Grain methods)BP (exp database): 37. 5 deg CWater Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 7. 478e+005log Kow used: 0. 24 (expkow database)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 1. 4062e+005 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Aliphatic AminesHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 7. 92E-005 atm-m3/moleGroup Method: 2. 08E-005 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 8. 279E-005 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 0. 24 (exp database)Log Kaw used: -2. 490 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 2. 730Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 3338Biowin2 (Non-Linear Model) : 0. 0494Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 4917 (weeks-months)Biowin4 (Primary Survey Model) : 3. 4737 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 5523Biowin6 (MITI Non-Linear Model): 0. 0000Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1. 0394Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1. 01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1. 00]: Vapor pressure (liquid/subcooled): 6. 32E+004 Pa (474 mm Hg)Log Koa (Koawin est ): 2. 730Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4. 75E-011 Octanol/air (Koa) model: 1. 32E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1. 71E-009 Mackay model : 3. 8E-009 Octanol/air (Koa) model: 1. 05E-008 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0. 6167 E-12 cm3/molecule-secHalf-Life = 17. 343 Days (12-hr day; 1. 5E6 OH/cm3)Ozone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 2. 76E-009 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 72. 59Log Koc: 1. 861 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. 24 (expkow database)Volatilization from Water: Henry LC: 2. 08E-005 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 29. 03 hours (1. 21 days)Half-Life from Model Lake : 400. 2 hours (16. 67 days)Removal In Wastewater Treatment: Total removal: 2. 98 percentTotal biodegradation: 0. 09 percentTotal sludge adsorption: 1. 74 percentTotal to Air: 1. 14 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 7. 07 276 1000 Water 51. 4 900 1000 Soil 41. 4 1. 8e+003 1000 Sediment 0. 1 8. 1e+003 0 Persistence Time: 512 hr

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