Benzyl isocyanide C8H7N structure

C8H7N structure
Molecular Formula C8H7N
Average mass 117.148 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 4 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 127.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): -50.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 11 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 638.4
 log Kow used: 2.58 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 364.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.11E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.656E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.58 (KowWin est)
 Log Kaw used: -0.896 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.476
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8745
 Biowin2 (Non-Linear Model) : 0.9764
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8874 (weeks )
 Biowin4 (Primary Survey Model) : 3.6151 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3490
 Biowin6 (MITI Non-Linear Model): 0.4061
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4553
 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): 1.36E+003 Pa (10.2 mm Hg)
 Log Koa (Koawin est ): 3.476
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.21E-009 
 Octanol/air (Koa) model: 7.35E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.97E-008 
 Mackay model : 1.76E-007 
 Octanol/air (Koa) model: 5.88E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.7791 E-12 cm3/molecule-sec
 Half-Life = 1.851 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 22.210 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.28E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 517.8
 Log Koc: 2.714 

 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 = 1.290 (BCF = 19.49)
 log Kow used: 2.58 (estimated)

 Volatilization from Water:
 Henry LC: 0.00311 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.308 hours
 Half-Life from Model Lake : 105 hours (4.376 days)

 Removal In Wastewater Treatment:
 Total removal: 56.28 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 2.08 percent
 Total to Air: 54.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 16.4 44.4 1000 
 Water 37.1 360 1000 
 Soil 46.1 720 1000 
 Sediment 0.295 3.24e+003 0 
 Persistence Time: 174 hr




 

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