ChemSpider 2D Image | 3-Isocyanobenzonitrile | C8H4N2

3-Isocyanobenzonitrile

  • Molecular FormulaC8H4N2
  • Average mass128.131 Da
  • Monoisotopic mass128.037445 Da
  • ChemSpider ID2040157

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Isocyanobenzonitril [German] [ACD/IUPAC Name]
3-Isocyanobenzonitrile [ACD/IUPAC Name]
3-Isocyanobenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-isocyano- [ACD/Index Name]
216063-63-7 [RN]
2920-10-7 [RN]
3-Cyano-phenylisocyanide
3-CYANOPHENYLISOCYANIDE
3-ISOCYANO-BENZONITRILE
3-ISOCYANOBENZONITRILE|3-ISOCYANOBENZONITRILE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#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: 28 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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.503  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2020
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  405.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.198E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -3.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9935
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8336  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4355
   Biowin6 (MITI Non-Linear Model):   0.3872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  61.2 Pa (0.459 mm Hg)
  Log Koa (Koawin est  ): 4.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E-008 
       Octanol/air (Koa) model:  1.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-006 
       Mackay model           :  3.92E-006 
       Octanol/air (Koa) model:  1.05E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4434 E-12 cm3/molecule-sec
      Half-Life =    24.122 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.85E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  159
      Log Koc:  2.201 

 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 = 0.563 (BCF = 3.654)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.46  hours   (1.436 days)
    Half-Life from Model Lake :      470.8  hours   (19.62 days)

 Removal In Wastewater Treatment:
    Total removal:               3.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                1.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.48            579          1000       
   Water     34.4            360          1000       
   Soil      57              720          1000       
   Sediment  0.0888          3.24e+003    0          
     Persistence Time: 399 hr

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