ChemSpider 2D Image | 4'-tert-Butylbiphenyl-2-carbonitrile | C17H17N

4'-tert-Butylbiphenyl-2-carbonitrile

  • Molecular FormulaC17H17N
  • Average mass235.324 Da
  • Monoisotopic mass235.136093 Da
  • ChemSpider ID12930244

More details:

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

[1,1'-Biphenyl]-2-carbonitrile, 4'-(1,1-dimethylethyl)- [ACD/Index Name]
4'-(2-Methyl-2-propanyl)-2-biphenylcarbonitril [German] [ACD/IUPAC Name]
4'-(2-Methyl-2-propanyl)-2-biphenylcarbonitrile [ACD/IUPAC Name]
4'-(2-Méthyl-2-propanyl)-2-biphénylcarbonitrile [French] [ACD/IUPAC Name]
4'-tert-Butylbiphenyl-2-carbonitrile
192699-49-3 [RN]
2-(4-TERT-BUTYLPHENYL)BENZONITRILE
4'-(tert-Butyl)-[1,1'-biphenyl]-2-carbonitrile
4'-tert-Butyl[1,1'-biphenyl]-2-carbonitrile
LD-0176
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 371.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 179.4±14.6 °C
Index of Refraction: 1.575
Molar Refractivity: 74.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4824.32
ACD/KOC (pH 5.5): 15072.89
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4824.32
ACD/KOC (pH 7.4): 15072.89
Polar Surface Area: 24 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 225.6±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-006  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  0.5459
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-005  atm-m3/mole
   Group Method:   7.73E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.670E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -3.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7586
   Biowin2 (Non-Linear Model)     :   0.9301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3846  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2183
   Biowin6 (MITI Non-Linear Model):   0.0681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5003
 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):  0.00719 Pa (5.39E-005 mm Hg)
  Log Koa (Koawin est  ): 8.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  9.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0149 
       Mackay model           :  0.0323 
       Octanol/air (Koa) model:  0.00751 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0940 E-12 cm3/molecule-sec
      Half-Life =     2.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.701E+004
      Log Koc:  4.431 

 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 = 3.314 (BCF = 2063)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      117.8  hours   (4.907 days)
    Half-Life from Model Lake :       1413  hours   (58.89 days)

 Removal In Wastewater Treatment:
    Total removal:              83.35  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.59  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.951           62.7         1000       
   Water     9.54            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  34.1            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

Click to predict properties on the Chemicalize site


Advertisement