Bis(4-chlorophenyl)acetonitrile C14H9Cl2N structure

C14H9Cl2N structure
Molecular Formula C14H9Cl2N
Average mass 262.134 Da
Density 1.3±0.1 g/cm3
Boiling Point 379.7±32.0 °C at 760 mmHg
Flash Point 155.9±19.4 °C
Molar Refractivity 69.9±0.3 cm3
Polarizability 27.7±0.5 10-24cm3
Surface Tension 48.5±3.0 dyne/cm
Molar Volume 203.4±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 379.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 155.9±19.4 °C
Index of Refraction: 1.604
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 2984.45
ACD/KOC (pH 5.5): 10688.16
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 2984.45
ACD/KOC (pH 7.4): 10688.16
Polar Surface Area: 24 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 203.4±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) = 4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 370.81 (Adapted Stein & Brown method)
 Melting Pt (deg C): 122.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.51E-006 (Modified Grain method)
 Subcooled liquid VP: 4.21E-005 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): 1.623
 log Kow used: 4.49 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.3281 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.09E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.585E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.49 (KowWin est)
 Log Kaw used: -5.351 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.841
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5649
 Biowin2 (Non-Linear Model) : 0.4748
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1243 (months )
 Biowin4 (Primary Survey Model) : 3.0737 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0723
 Biowin6 (MITI Non-Linear Model): 0.0176
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6988
 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): 0.00561 Pa (4.21E-005 mm Hg)
 Log Koa (Koawin est ): 9.841
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000534 
 Octanol/air (Koa) model: 0.0017 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0189 
 Mackay model : 0.041 
 Octanol/air (Koa) model: 0.12 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.6698 E-12 cm3/molecule-sec
 Half-Life = 2.915 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 34.975 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.03 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.831E+004
 Log Koc: 4.263 

 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 = 2.754 (BCF = 567.4)
 log Kow used: 4.49 (estimated)

 Volatilization from Water:
 Henry LC: 1.09E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8698 hours (362.4 days)
 Half-Life from Model Lake : 9.503E+004 hours (3959 days)

 Removal In Wastewater Treatment:
 Total removal: 55.50 percent
 Total biodegradation: 0.52 percent
 Total sludge adsorption: 54.98 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 0.3 70 1000 
 Water 9.12 1.44e+003 1000 
 Soil 81.8 2.88e+003 1000 
 Sediment 8.8 1.3e+004 0 
 Persistence Time: 2.51e+003 hr




 

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