ChemSpider 2D Image | 2,2-Diphenylcyclopropanecarbonitrile | C16H13N

2,2-Diphenylcyclopropanecarbonitrile

  • Molecular FormulaC16H13N
  • Average mass219.281 Da
  • Monoisotopic mass219.104797 Da
  • ChemSpider ID88853

More details:

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

2,2-Diphenylcyclopropancarbonitril [German] [ACD/IUPAC Name]
2,2-Diphenylcyclopropane carbonitrile
2,2-Diphenylcyclopropanecarbonitrile [ACD/IUPAC Name]
2,2-Diphénylcyclopropanecarbonitrile [French] [ACD/IUPAC Name]
250-397-1 [EINECS]
30932-41-3 [RN]
Cyclopropanecarbonitrile, 2,2-diphenyl- [ACD/Index Name]
"2,2-diphenylcyclopropanecarbonitrile"
[30932-41-3] [RN]
2,2-diphenylcyclopropane-1-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC120433 [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: 374.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 141.3±20.7 °C
    Index of Refraction: 1.625
    Molar Refractivity: 67.9±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 463.13
    ACD/KOC (pH 5.5): 2816.52
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 463.13
    ACD/KOC (pH 7.4): 2816.52
    Polar Surface Area: 24 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 50.5±5.0 dyne/cm
    Molar Volume: 192.1±5.0 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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-005  (Modified Grain method)
    Subcooled liquid VP: 9.45E-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):  21.79
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.668E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -5.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0224
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4641  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3225  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3134
   Biowin6 (MITI Non-Linear Model):   0.1343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0966
 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):  0.0126 Pa (9.45E-005 mm Hg)
  Log Koa (Koawin est  ): 8.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000238 
       Octanol/air (Koa) model:  0.000107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00853 
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.00846 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6309 E-12 cm3/molecule-sec
      Half-Life =     1.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.264E+004
      Log Koc:  4.355 

 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 = 1.948 (BCF = 88.8)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5595  hours   (233.1 days)
    Half-Life from Model Lake : 6.116E+004  hours   (2548 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.5             29.7         1000       
   Water     15.2            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.957           8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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