ChemSpider 2D Image | Diphenylacetonitrile | C14H11N

Diphenylacetonitrile

  • Molecular FormulaC14H11N
  • Average mass193.244 Da
  • Monoisotopic mass193.089142 Da
  • ChemSpider ID6576

More details:

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

Diphenylacetonitrile [ACD/IUPAC Name]
2,2-Diphenylacetonitrile
201-662-5 [EINECS]
86-29-3 [RN]
a-Cyanodiphenylmethane
AL9800000
a-Phenylbenzeneacetonitrile
a-Phenylbenzyl cyanide
a-Phenylphenylacetonitrile
Benzeneacetonitrile, α-phenyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

112127_ALDRICH [DBID]
35993_RIEDEL [DBID]
42690_FLUKA [DBID]
A0770/0036009 [DBID]
AI3-17436 [DBID]
AIDS018366 [DBID]
AIDS-018366 [DBID]
BRN 1911160 [DBID]
Caswell No. 396 [DBID]
EPA Pesticide Chemical Code 037901 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 322.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 151.6±5.7 °C
Index of Refraction: 1.585
Molar Refractivity: 60.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 202.84
ACD/KOC (pH 5.5): 1559.82
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 202.84
ACD/KOC (pH 7.4): 1559.82
Polar Surface Area: 24 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 179.5±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000114  (Modified Grain method)
    MP  (exp database):  74.3 deg C
    Subcooled liquid VP: 0.000334 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):  47.9
       log Kow used: 3.20 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  220 mg/L ( deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.693 mg/L
    Wat Sol (Exper. database match) =  220.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.052E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -5.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2187
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7338  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2813
   Biowin6 (MITI Non-Linear Model):   0.2050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3512
 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):  0.0445 Pa (0.000334 mm Hg)
  Log Koa (Koawin est  ): 8.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E-005 
       Octanol/air (Koa) model:  4.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00243 
       Mackay model           :  0.00536 
       Octanol/air (Koa) model:  0.00381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6205 E-12 cm3/molecule-sec
      Half-Life =     1.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.342 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6980
      Log Koc:  3.844 

 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 = 1.761 (BCF = 57.73)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4091  hours   (170.5 days)
    Half-Life from Model Lake : 4.475E+004  hours   (1865 days)

 Removal In Wastewater Treatment:
    Total removal:               7.81  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.544           26.7         1000       
   Water     16.3            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.586           8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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