ChemSpider 2D Image | 2,2'-dicyanobiphenyl | C14H8N2

2,2'-dicyanobiphenyl

  • Molecular FormulaC14H8N2
  • Average mass204.227 Da
  • Monoisotopic mass204.068741 Da
  • ChemSpider ID234521

More details:

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

[1,1'-Biphenyl]-2,2'-dicarbonitrile [ACD/Index Name]
2,2'-Biphenyldicarbonitril [German] [ACD/IUPAC Name]
2,2'-Biphenyldicarbonitrile [ACD/IUPAC Name]
2,2'-Biphényldicarbonitrile [French] [ACD/IUPAC Name]
2,2'-dicyanobiphenyl
[1,1-biphenyl]-2,2-dicarbonitrile
[4341-02-0] [RN]
1H-Indole-6-carbaldehyde [ACD/IUPAC Name]
2-(2-Cyanophenyl)benzonitrile
2,2'-Dicyanobiphenyl (en)
More...

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

Maybridge3_000759 [DBID]
NSC105630 [DBID]
ZINC00136173 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 218.1±20.7 °C
Index of Refraction: 1.631
Molar Refractivity: 60.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.17
ACD/KOC (pH 5.5): 809.74
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.17
ACD/KOC (pH 7.4): 809.74
Polar Surface Area: 48 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 59.8±5.0 dyne/cm
Molar Volume: 170.0±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-006  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  83.09
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-008  atm-m3/mole
   Group Method:   2.94E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.568E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -5.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2643
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3136
   Biowin6 (MITI Non-Linear Model):   0.1255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.00371 Pa (2.78E-005 mm Hg)
  Log Koa (Koawin est  ): 8.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000809 
       Octanol/air (Koa) model:  0.00011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0284 
       Mackay model           :  0.0608 
       Octanol/air (Koa) model:  0.00874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8814 E-12 cm3/molecule-sec
      Half-Life =    12.136 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0446 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.209E+004
      Log Koc:  4.082 

 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 = 1.495 (BCF = 31.28)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.846E+004  hours   (1186 days)
    Half-Life from Model Lake : 3.106E+005  hours   (1.294E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.21            291          1000       
   Water     14.1            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.231           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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