ChemSpider 2D Image | 4-cyano-4'-dodecylbiphenyl | C25H33N

4-cyano-4'-dodecylbiphenyl

  • Molecular FormulaC25H33N
  • Average mass347.536 Da
  • Monoisotopic mass347.261292 Da
  • ChemSpider ID83656

More details:

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

(1,1'-Biphenyl)-4-carbonitrile, 4'-dodecyl-
[1,1'-Biphenyl]-4-carbonitrile, 4'-dodecyl- [ACD/Index Name]
260-574-5 [EINECS]
4-cyano-4'-dodecylbiphenyl
4'-Dodecyl(1,1'-biphenyl)-4-carbonitrile
4'-Dodecyl-[1,1'-biphenyl]-4-carbonitrile
4'-Dodecyl-4-biphenylcarbonitril [German] [ACD/IUPAC Name]
4'-Dodecyl-4-biphenylcarbonitrile [ACD/IUPAC Name]
4'-Dodécyl-4-biphénylcarbonitrile [French] [ACD/IUPAC Name]
4'-Dodecylbiphenyl-4-carbonitrile
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: 484.4±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 248.7±18.2 °C
    Index of Refraction: 1.541
    Molar Refractivity: 111.6±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 9.60
    ACD/LogD (pH 5.5): 9.67
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 4343571.00
    ACD/LogD (pH 7.4): 9.67
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 4343571.00
    Polar Surface Area: 24 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 42.1±5.0 dyne/cm
    Molar Volume: 355.0±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) =  9.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-009  (Modified Grain method)
    Subcooled liquid VP: 1.49E-007 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):  4.36e-005
       log Kow used: 9.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4522e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.96E-005  atm-m3/mole
   Group Method:   1.86E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.692E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.25  (KowWin est)
  Log Kaw used:  -2.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0522
   Biowin2 (Non-Linear Model)     :   0.9942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5722  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2545
   Biowin6 (MITI Non-Linear Model):   0.1069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1865
 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):  1.99E-005 Pa (1.49E-007 mm Hg)
  Log Koa (Koawin est  ): 11.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.845 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8305 E-12 cm3/molecule-sec
      Half-Life =     0.568 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.285E+006
      Log Koc:  6.723 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.000186 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.771  hours
    Half-Life from Model Lake :      241.1  hours   (10.05 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.112           13.6         1000       
   Water     1.79            900          1000       
   Soil      32.4            1.8e+003     1000       
   Sediment  65.7            8.1e+003     0          
     Persistence Time: 3.4e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement