Home Page Flashcards 4-Chloro-o-toluidine C7H8ClN structure - Flashcards

4-Chloro-o-toluidine C7H8ClN structure – Flashcards

Flashcard maker : Chad Lipe

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental LogP:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Appearance:
Safety:
Retention Index (Kovats):
Retention Index (Linear):

Molecular Formula	C₇H₈ClN
Average mass	141.598 Da
Density	1.2±0.1 g/cm³
Boiling Point	242.8±20.0 °C at 760 mmHg
Flash Point	99.4±0.0 °C
Molar Refractivity	40.2±0.3 cm³
Polarizability	15.9±0.5 10^-24cm³
Surface Tension	42.7±3.0 dyne/cm
Molar Volume	119.9±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

24-27 °C Oakwood
[024872]

30.3 °C Jean-Claude Bradley Open Melting Point Dataset 20828

24-27 °C Matrix Scientific

24-27 °C Matrix Scientific 074482

24-30 °C SynQuest 74241, 3630-5-Z5

24-27 °C Oakwood
[024872]

Experimental Boiling Point:

241 °C Oakwood
[024872]

241 °C Matrix Scientific

241 °C Matrix Scientific 074482

241 °C SynQuest 74241, 3630-5-Z5

241 °C Oakwood
[024872]
Experimental LogP:

2.216 Vitas-M STL163571
Experimental Flash Point:

25 °C TCI A0704

124 °C SynQuest 74241, 3630-5-Z5

124 °C Oakwood
[024872]
Experimental Gravity:

1.19 g/mL SynQuest 3630-5-Z5

1.14 g/mL Oakwood
[024872]
Experimental Refraction Index:

1.58 SynQuest 74241, 3630-5-Z5

Miscellaneous

Appearance:

Not Available Novochemy
[NC-30682]

Safety:

20/21/22 Novochemy
[NC-30682]

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

GHS07; GHS09 Novochemy
[NC-30682]

H332; H403 Novochemy
[NC-30682]

P332+P313; P305+P351+P338 Novochemy
[NC-30682]

R52/53 Novochemy
[NC-30682]

TOXIC Matrix Scientific 074482

Toxic/Carcinogenic/Mutagenic/Light Sensitive/Keep Cold SynQuest 3630-5-Z5, 74241

Warning Novochemy
[NC-30682]

Gas Chromatography

Retention Index (Kovats):

1285 (estimated with error: 89) NIST Spectra mainlib_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 Spectra nist ri

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

Density:	1.2±0.1 g/cm³
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 cm³
#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 Å²
Polarizability:	15.9±0.5 10^-24cm³
Surface Tension:	42.7±3.0 dyne/cm
Molar Volume:	119.9±3.0 cm³

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

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.27

 Boiling 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 C
 BP (exp database): 244 deg C
 Subcooled 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): 953.9
 log Kow used: 2.27 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1732.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.56E-006 atm-m3/mole
 Group Method: 1.99E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.328E-006 atm-m3/mole

 Log 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): 6.465
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3186
 Biowin2 (Non-Linear Model) : 0.0873
 Expert 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) : 0.2055
 Biowin6 (MITI Non-Linear Model): 0.0879
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5021
 Ready Biodegradability Prediction: NO

Hydrocarbon 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 ): 6.465
 Kp (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-sec
 Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.320 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.61E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 119.9
 Log 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 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.49 percent
 Total 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


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.27

 Boiling 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 C
 BP (exp database): 244 deg C
 Subcooled 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): 953.9
 log Kow used: 2.27 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1732.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.56E-006 atm-m3/mole
 Group Method: 1.99E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.328E-006 atm-m3/mole

 Log 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): 6.465
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3186
 Biowin2 (Non-Linear Model) : 0.0873
 Expert 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) : 0.2055
 Biowin6 (MITI Non-Linear Model): 0.0879
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5021
 Ready Biodegradability Prediction: NO

Hydrocarbon 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 ): 6.465
 Kp (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-sec
 Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.320 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.61E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 119.9
 Log 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 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.49 percent
 Total 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


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.27

 Boiling 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 C
 BP (exp database): 244 deg C
 Subcooled 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): 953.9
 log Kow used: 2.27 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1732.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.56E-006 atm-m3/mole
 Group Method: 1.99E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.328E-006 atm-m3/mole

 Log 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): 6.465
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3186
 Biowin2 (Non-Linear Model) : 0.0873
 Expert 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) : 0.2055
 Biowin6 (MITI Non-Linear Model): 0.0879
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5021
 Ready Biodegradability Prediction: NO

Hydrocarbon 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 ): 6.465
 Kp (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-sec
 Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.320 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.61E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 119.9
 Log 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 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.49 percent
 Total 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

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4-Chloro-o-toluidine C7H8ClN structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Linear):

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