ChemSpider 2D Image | Benzoyl cyanide | C8H5NO

Benzoyl cyanide

  • Molecular FormulaC8H5NO
  • Average mass131.131 Da
  • Monoisotopic mass131.037109 Da
  • ChemSpider ID11459

More details:

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

1072101 [Beilstein]
210-359-7 [EINECS]
613-90-1 [RN]
Benzeneacetonitrile, α-oxo-
Benzeneacetonitrile, α-oxo- [ACD/Index Name]
Benzoyl cyanide
Glyoxylonitrile, phenyl-
MFCD00001837 [MDL number]
Oxo(phenyl)acetonitril [German] [ACD/IUPAC Name]
Oxo(phenyl)acetonitrile [ACD/IUPAC Name]
More...

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

115959_ALDRICH [DBID]
12961_FLUKA [DBID]
AI3-13150 [DBID]
NSC 401920 [DBID]
NSC401920 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 206.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.2±3.0 kJ/mol
Flash Point: 78.4±18.7 °C
Index of Refraction: 1.546
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.46
ACD/KOC (pH 5.5): 132.34
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.46
ACD/KOC (pH 7.4): 132.34
Polar Surface Area: 41 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 114.3±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.21  (Modified Grain method)
    MP  (exp database):  32.5 deg C
    BP  (exp database):  206 deg C
    Subcooled liquid VP: 0.245 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):  3.307e+004
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90030 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.096E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -4.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8132
   Biowin2 (Non-Linear Model)     :   0.9501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9314  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3631
   Biowin6 (MITI Non-Linear Model):   0.3409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  32.7 Pa (0.245 mm Hg)
  Log Koa (Koawin est  ): 4.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-008 
       Octanol/air (Koa) model:  4.37E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.32E-006 
       Mackay model           :  7.35E-006 
       Octanol/air (Koa) model:  3.49E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7775 E-12 cm3/molecule-sec
      Half-Life =     6.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.88
      Log Koc:  1.276 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      308.7  hours   (12.86 days)
    Half-Life from Model Lake :       3464  hours   (144.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.97            144          1000       
   Water     44.6            360          1000       
   Soil      49.3            720          1000       
   Sediment  0.0828          3.24e+003    0          
     Persistence Time: 375 hr

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