2-Chloro-4-nitroaniline C6H5ClN2O2 structure

C6H5ClN2O2 structure
Molecular Formula C6H5ClN2O2
Average mass 172.569 Da
Density 1.5±0.1 g/cm3
Boiling Point 326.2±22.0 °C at 760 mmHg
Flash Point 151.1±22.3 °C
Molar Refractivity 41.9±0.3 cm3
Polarizability 16.6±0.5 10-24cm3
Surface Tension 62.3±3.0 dyne/cm
Molar Volume 115.5±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 326.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 151.1±22.3 °C
Index of Refraction: 1.646
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.19
ACD/KOC (pH 5.5): 340.44
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.19
ACD/KOC (pH 7.4): 340.44
Polar Surface Area: 72 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 62.3±3.0 dyne/cm
Molar Volume: 115.5±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) = 2.12
 Log Kow (Exper. database match) = 2.14
 Exper. Ref: WU,C ET AL. (2002)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 297.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): 93.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00034 (Modified Grain method)
 MP (exp database): 108 deg C
 Subcooled liquid VP: 0.00221 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): 889.4
 log Kow used: 2.14 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 473.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.57E-009 atm-m3/mole
 Group Method: 1.54E-008 atm-m3/mole
 Exper Database: 9.54E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.680E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.14 (exp database)
 Log Kaw used: -6.409 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.549
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0558
 Biowin2 (Non-Linear Model) : 0.0028
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3067 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2167 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1157
 Biowin6 (MITI Non-Linear Model): 0.0026
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3444
 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): 0.295 Pa (0.00221 mm Hg)
 Log Koa (Koawin est ): 8.549
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.02E-005 
 Octanol/air (Koa) model: 8.69E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000368 
 Mackay model : 0.000814 
 Octanol/air (Koa) model: 0.0069 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.9281 E-12 cm3/molecule-sec
 Half-Life = 2.723 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 32.675 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000591 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 85.39
 Log Koc: 1.931 

 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 = 0.948 (BCF = 8.867)
 log Kow used: 2.14 (expkow database)

 Volatilization from Water:
 Henry LC: 9.54E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 8.062E+004 hours (3359 days)
 Half-Life from Model Lake : 8.796E+005 hours (3.665E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.40 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.30 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0835 65.4 1000 
 Water 21 900 1000 
 Soil 78.8 1.8e+003 1000 
 Sediment 0.0967 8.1e+003 0 
 Persistence Time: 1.44e+003 hr




 

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