ChemSpider 2D Image | 4'-(4-Methylpentyl)-4-biphenylcarbonitrile | C19H21N

4'-(4-Methylpentyl)-4-biphenylcarbonitrile

  • Molecular FormulaC19H21N
  • Average mass263.377 Da
  • Monoisotopic mass263.167389 Da
  • ChemSpider ID1363940

More details:

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

[1,1'-Biphenyl]-4-carbonitrile, 4'-(4-methylpentyl)- [ACD/Index Name]
4'-(4-Methylpentyl)-4-biphenylcarbonitril [German] [ACD/IUPAC Name]
4'-(4-Methylpentyl)-4-biphenylcarbonitrile [ACD/IUPAC Name]
4'-(4-Méthylpentyl)-4-biphénylcarbonitrile [French] [ACD/IUPAC Name]
4'-(4-methylpentyl)[1,1'-biphenyl]-4-carbonitrile
4-[4-(4-METHYLPENTYL)PHENYL]BENZONITRILE
64434-58-8 [RN]

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

AA-516/30054014 [DBID]
ZINC02049212 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 402.4±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 198.4±18.2 °C
    Index of Refraction: 1.562
    Molar Refractivity: 83.8±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.23
    ACD/LogD (pH 5.5): 5.68
    ACD/BCF (pH 5.5): 12239.18
    ACD/KOC (pH 5.5): 29349.57
    ACD/LogD (pH 7.4): 5.68
    ACD/BCF (pH 7.4): 12239.18
    ACD/KOC (pH 7.4): 29349.57
    Polar Surface Area: 24 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 43.0±5.0 dyne/cm
    Molar Volume: 258.4±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-006  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.05139
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-005  atm-m3/mole
   Group Method:   2.81E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.811E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -3.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9838
   Biowin2 (Non-Linear Model)     :   0.9889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0593
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3222
 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):  0.00153 Pa (1.15E-005 mm Hg)
  Log Koa (Koawin est  ): 9.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  0.00056 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.066 
       Mackay model           :  0.135 
       Octanol/air (Koa) model:  0.0429 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3438 E-12 cm3/molecule-sec
      Half-Life =     1.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.125E+005
      Log Koc:  5.051 

 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 = 4.100 (BCF = 1.258e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      35.47  hours   (1.478 days)
    Half-Life from Model Lake :        523  hours   (21.79 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.13  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.315           24.8         1000       
   Water     3.2             900          1000       
   Soil      34              1.8e+003     1000       
   Sediment  62.5            8.1e+003     0          
     Persistence Time: 2.68e+003 hr

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