Essay, 7 pages (1700 words)

4-chloro-o-toluidine c7h8cln structure

Subject: Others

Info

Published: September 23, 2022
Updated: September 23, 2022
Language: English
Downloads: 31

Contents

Retention Index (Linear):

Molecular Formula	C ₇ H ₈ ClN
Average mass	141. 598 Da
Density	1. 2±0. 1 g/cm ³
Boiling Point	242. 8±20. 0 °C at 760 mmHg
Flash Point	99. 4±0. 0 °C
Molar Refractivity	40. 2±0. 3 cm ³
Polarizability	15. 9±0. 5 10 ^-24 cm ³
Surface Tension	42. 7±3. 0 dyne/cm
Molar Volume	119. 9±3. 0 cm ³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

24-27 °COakwood[024872]

30. 3 °CJean-Claude Bradley Open Melting Point Dataset20828

24-27 °CMatrix Scientific

24-27 °CMatrix Scientific074482

24-30 °CSynQuest74241, 3630-5-Z5

24-27 °COakwood[024872]

Experimental Boiling Point:

241 °COakwood[024872]

241 °CMatrix Scientific

241 °CMatrix Scientific074482

241 °CSynQuest74241, 3630-5-Z5

241 °COakwood[024872]
Experimental LogP:

2. 216Vitas-MSTL163571
Experimental Flash Point:

25 °CTCIA0704

124 °CSynQuest74241, 3630-5-Z5

124 °COakwood[024872]
Experimental Gravity:

1. 19 g/mLSynQuest3630-5-Z5

1. 14 g/mLOakwood[024872]
Experimental Refraction Index:

1. 58SynQuest74241, 3630-5-Z5

Miscellaneous

Appearance:

Not AvailableNovochemy[NC-30682]

Safety:

20/21/22Novochemy[NC-30682]

20/21/36/37/39Novochemy[NC-30682]

GHS07; GHS09Novochemy[NC-30682]

H332; H403Novochemy[NC-30682]

P332+P313; P305+P351+P338Novochemy[NC-30682]

R52/53Novochemy[NC-30682]

TOXICMatrix Scientific074482

Toxic/Carcinogenic/Mutagenic/Light Sensitive/Keep ColdSynQuest3630-5-Z5, 74241

WarningNovochemy[NC-30682]

Gas Chromatography

Retention Index (Kovats):

1285 (estimated with error: 89)NIST Spectramainlib_230019, replib_69505, replib_221225

Retention Index (Linear):

1247. 3 (Program type: Ramp; Column cl… (show more)ass: Standard non-polar; Column diameter: 0. 25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 95692; Active phase: DB-1; Carrier gas: He; Phase thickness: 0. 25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.)NIST Spectranist ri

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

Density:	1. 2±0. 1 g/cm ³
Boiling Point:	242. 8±20. 0 °C at 760 mmHg
Vapour Pressure:	0. 0±0. 5 mmHg at 25°C
Enthalpy of Vaporization:	48. 0±3. 0 kJ/mol
Flash Point:	99. 4±0. 0 °C
Index of Refraction:	1. 585
Molar Refractivity:	40. 2±0. 3 cm ³
#H bond acceptors:	1
#H bond donors:	2
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	2. 22
ACD/LogD (pH 5. 5):	2. 01
ACD/BCF (pH 5. 5):	19. 67
ACD/KOC (pH 5. 5):	291. 94
ACD/LogD (pH 7. 4):	2. 02
ACD/BCF (pH 7. 4):	20. 08
ACD/KOC (pH 7. 4):	297. 86
Polar Surface Area:	26 Å ²
Polarizability:	15. 9±0. 5 10 ^-24 cm ³
Surface Tension:	42. 7±3. 0 dyne/cm
Molar Volume:	119. 9±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) = 2. 27Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 234. 76 (Adapted Stein & Brown method)Melting Pt (deg C): 41. 77 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 0324 (Modified Grain method)MP (exp database): 30. 3 deg CBP (exp database): 244 deg CSubcooled liquid VP: 0. 0362 mm Hg (25 deg C, Mod-Grain method)Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 953. 9log Kow used: 2. 27 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 1732. 4 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Aromatic AminesHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 1. 56E-006 atm-m3/moleGroup Method: 1. 99E-006 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 6. 328E-006 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 2. 27 (KowWin est)Log Kaw used: -4. 195 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 6. 465Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 3186Biowin2 (Non-Linear Model) : 0. 0873Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 4699 (weeks-months)Biowin4 (Primary Survey Model) : 3. 3012 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 2055Biowin6 (MITI Non-Linear Model): 0. 0879Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0. 5021Ready 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): 4. 83 Pa (0. 0362 mm Hg)Log Koa (Koawin est ): 6. 465Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6. 22E-007 Octanol/air (Koa) model: 7. 16E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2. 24E-005 Mackay model : 4. 97E-005 Octanol/air (Koa) model: 5. 73E-005 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38. 6643 E-12 cm3/molecule-secHalf-Life = 0. 277 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 3. 320 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 3. 61E-005 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 119. 9Log Koc: 2. 079 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 = 1. 046 (BCF = 11. 12)log Kow used: 2. 27 (estimated)Volatilization from Water: Henry LC: 1. 99E-006 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 351. 3 hours (14. 64 days)Half-Life from Model Lake : 3932 hours (163. 8 days)Removal In Wastewater Treatment: Total removal: 2. 70 percentTotal biodegradation: 0. 10 percentTotal sludge adsorption: 2. 49 percentTotal to Air: 0. 11 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 351 6. 64 1000 Water 26. 3 900 1000 Soil 73. 2 1. 8e+003 1000 Sediment 0. 146 8. 1e+003 0 Persistence Time: 871 hrLog Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1. 67 estimate) = 2. 27Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 234. 76 (Adapted Stein & Brown method)Melting Pt (deg C): 41. 77 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 0324 (Modified Grain method)MP (exp database): 30. 3 deg CBP (exp database): 244 deg CSubcooled liquid VP: 0. 0362 mm Hg (25 deg C, Mod-Grain method)Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 953. 9log Kow used: 2. 27 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 1732. 4 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Aromatic AminesHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 1. 56E-006 atm-m3/moleGroup Method: 1. 99E-006 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 6. 328E-006 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 2. 27 (KowWin est)Log Kaw used: -4. 195 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 6. 465Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 3186Biowin2 (Non-Linear Model) : 0. 0873Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 4699 (weeks-months)Biowin4 (Primary Survey Model) : 3. 3012 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 2055Biowin6 (MITI Non-Linear Model): 0. 0879Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0. 5021Ready 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): 4. 83 Pa (0. 0362 mm Hg)Log Koa (Koawin est ): 6. 465Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6. 22E-007 Octanol/air (Koa) model: 7. 16E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2. 24E-005 Mackay model : 4. 97E-005 Octanol/air (Koa) model: 5. 73E-005 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38. 6643 E-12 cm3/molecule-secHalf-Life = 0. 277 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 3. 320 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 3. 61E-005 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 119. 9Log Koc: 2. 079 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 = 1. 046 (BCF = 11. 12)log Kow used: 2. 27 (estimated)Volatilization from Water: Henry LC: 1. 99E-006 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 351. 3 hours (14. 64 days)Half-Life from Model Lake : 3932 hours (163. 8 days)Removal In Wastewater Treatment: Total removal: 2. 70 percentTotal biodegradation: 0. 10 percentTotal sludge adsorption: 2. 49 percentTotal to Air: 0. 11 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 351 6. 64 1000 Water 26. 3 900 1000 Soil 73. 2 1. 8e+003 1000 Sediment 0. 146 8. 1e+003 0 Persistence Time: 871 hrLog Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1. 67 estimate) = 2. 27Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1. 42): Boiling Pt (deg C): 234. 76 (Adapted Stein & Brown method)Melting Pt (deg C): 41. 77 (Mean or Weighted MP)VP(mm Hg, 25 deg C): 0. 0324 (Modified Grain method)MP (exp database): 30. 3 deg CBP (exp database): 244 deg CSubcooled liquid VP: 0. 0362 mm Hg (25 deg C, Mod-Grain method)Water Solubility Estimate from Log Kow (WSKOW v1. 41): Water Solubility at 25 deg C (mg/L): 953. 9log Kow used: 2. 27 (estimated)no-melting pt equation usedWater Sol Estimate from Fragments: Wat Sol (v1. 01 est) = 1732. 4 mg/LECOSAR Class Program (ECOSAR v0. 99h): Class(es) found: Aromatic AminesHenrys Law Constant (25 deg C) [HENRYWIN v3. 10]: Bond Method : 1. 56E-006 atm-m3/moleGroup Method: 1. 99E-006 atm-m3/moleHenrys LC [VP/WSol estimate using EPI values]: 6. 328E-006 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1. 10]: Log Kow used: 2. 27 (KowWin est)Log Kaw used: -4. 195 (HenryWin est)Log Koa (KOAWIN v1. 10 estimate): 6. 465Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4. 10): Biowin1 (Linear Model) : 0. 3186Biowin2 (Non-Linear Model) : 0. 0873Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2. 4699 (weeks-months)Biowin4 (Primary Survey Model) : 3. 3012 (days-weeks )MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0. 2055Biowin6 (MITI Non-Linear Model): 0. 0879Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0. 5021Ready 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): 4. 83 Pa (0. 0362 mm Hg)Log Koa (Koawin est ): 6. 465Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6. 22E-007 Octanol/air (Koa) model: 7. 16E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2. 24E-005 Mackay model : 4. 97E-005 Octanol/air (Koa) model: 5. 73E-005 Atmospheric Oxidation (25 deg C) [AopWin v1. 92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38. 6643 E-12 cm3/molecule-secHalf-Life = 0. 277 Days (12-hr day; 1. 5E6 OH/cm3)Half-Life = 3. 320 HrsOzone Reaction: No Ozone Reaction EstimationFraction sorbed to airborne particulates (phi): 3. 61E-005 (Junge, Mackay)Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1. 66): Koc : 119. 9Log Koc: 2. 079 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 = 1. 046 (BCF = 11. 12)log Kow used: 2. 27 (estimated)Volatilization from Water: Henry LC: 1. 99E-006 atm-m3/mole (estimated by Group SAR Method)Half-Life from Model River: 351. 3 hours (14. 64 days)Half-Life from Model Lake : 3932 hours (163. 8 days)Removal In Wastewater Treatment: Total removal: 2. 70 percentTotal biodegradation: 0. 10 percentTotal sludge adsorption: 2. 49 percentTotal to Air: 0. 11 percent(using 10000 hr Bio P, A, S)Level III Fugacity Model: Mass Amount Half-Life Emissions(percent) (hr) (kg/hr)Air 0. 351 6. 64 1000 Water 26. 3 900 1000 Soil 73. 2 1. 8e+003 1000 Sediment 0. 146 8. 1e+003 0 Persistence Time: 871 hr

Click to predict properties on the Chemicalize site

1-Click Docking
1-Click Scaffold Hop

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Linear):