ChemSpider 2D Image | MFCD00191412 | C16H12N2

MFCD00191412

  • Molecular FormulaC16H12N2
  • Average mass232.280 Da
  • Monoisotopic mass232.100052 Da
  • ChemSpider ID194776

More details:

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

2,3-Diphenylsuccinonitril [German] [ACD/IUPAC Name]
2,3-Diphenylsuccinonitrile [ACD/IUPAC Name]
2,3-Diphénylsuccinonitrile [French] [ACD/IUPAC Name]
2,3-diphenylsuccinonitrile|MESO-1,2-DICYANO-1,2-DIPHENYLETHANE
5424-86-2 [RN]
Butanedinitrile, 2,3-diphenyl- [ACD/Index Name]
MFCD00191412
(2R,3S)-2,3-Diphenylsuccinonitrile [ACD/IUPAC Name]
1,2-(1,1-phenylnitrile)ethnae
15146-07-3 [RN]
More...

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

Maybridge1_007919 [DBID]
NSC117511 [DBID]
NSC12494 [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: 400.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 189.6±21.2 °C
Index of Refraction: 1.595
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.84
ACD/KOC (pH 5.5): 1231.73
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.84
ACD/KOC (pH 7.4): 1231.73
Polar Surface Area: 48 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 204.2±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  90.09
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.826E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -8.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5071
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5651  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2271
   Biowin6 (MITI Non-Linear Model):   0.1207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3843
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 10.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.0238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.656 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1586 E-12 cm3/molecule-sec
      Half-Life =     1.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.113E+004
      Log Koc:  4.614 

 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 = 1.330 (BCF = 21.37)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.112E+006  hours   (3.38E+005 days)
    Half-Life from Model Lake :  8.85E+007  hours   (3.687E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000965        25.3         1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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