ChemSpider 2D Image | 4,4'-Dicyclopropylbiphenyl | C18H18

4,4'-Dicyclopropylbiphenyl

  • Molecular FormulaC18H18
  • Average mass234.335 Da
  • Monoisotopic mass234.140854 Da
  • ChemSpider ID3249612

More details:

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

1,1'-Biphenyl, 4,4'-dicyclopropyl- [ACD/Index Name]
4,4'-Dicyclopropylbiphenyl [ACD/IUPAC Name]
4,4'-Dicyclopropylbiphenyl [German] [ACD/IUPAC Name]
4,4'-Dicyclopropylbiphényle [French] [ACD/IUPAC Name]
10557-11-6 [RN]
1-cyclopropyl-4-(4-cyclopropylphenyl)benzene
4,4-dicyclopropylbiphenyl
4,4'-Dicyclopropyl-biphenyl

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 368.1±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±0.8 kJ/mol
    Flash Point: 190.7±13.1 °C
    Index of Refraction: 1.629
    Molar Refractivity: 74.9±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.08
    ACD/LogD (pH 5.5): 5.56
    ACD/BCF (pH 5.5): 9906.70
    ACD/KOC (pH 5.5): 25227.57
    ACD/LogD (pH 7.4): 5.56
    ACD/BCF (pH 7.4): 9906.70
    ACD/KOC (pH 7.4): 25227.57
    Polar Surface Area: 0 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 210.7±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-005  (Modified Grain method)
    Subcooled liquid VP: 8.38E-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):  0.09047
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-004  atm-m3/mole
   Group Method:   2.94E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.749E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -1.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7453
   Biowin2 (Non-Linear Model)     :   0.6975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1401
   Biowin6 (MITI Non-Linear Model):   0.1409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5701
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.9727
     BioHC Half-Life (days)     : 939.0923

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0112 Pa (8.38E-005 mm Hg)
  Log Koa (Koawin est  ): 8.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000268 
       Octanol/air (Koa) model:  5.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0096 
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.00434 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3829 E-12 cm3/molecule-sec
      Half-Life =     1.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.311 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.266E+005
      Log Koc:  5.355 

 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 = 4.262 (BCF = 1.828e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      32.05  hours   (1.335 days)
    Half-Life from Model Lake :        478  hours   (19.92 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.56  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.363           30.6         1000       
   Water     2.76            900          1000       
   Soil      31.2            1.8e+003     1000       
   Sediment  65.6            8.1e+003     0          
     Persistence Time: 2.8e+003 hr

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