ChemSpider 2D Image | 4-Cyclopropylbiphenyl | C15H14

4-Cyclopropylbiphenyl

  • Molecular FormulaC15H14
  • Average mass194.272 Da
  • Monoisotopic mass194.109543 Da
  • ChemSpider ID3225792

More details:

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

1,1'-Biphenyl, 4-cyclopropyl- [ACD/Index Name]
4-cyclopropyl-1,1'-biphenyl
4-Cyclopropylbiphenyl [ACD/IUPAC Name]
4-Cyclopropylbiphenyl [German] [ACD/IUPAC Name]
4-Cyclopropylbiphényle [French] [ACD/IUPAC Name]
"4-CYCLOPROPYL-1,1`-BIPHENYL"
1-cyclopropyl-4-phenylbenzene
35076-77-8 [RN]
4-Cyclopropyl-biphenyl
MFCD00458569 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 316.1±12.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 53.5±0.8 kJ/mol
    Flash Point: 150.5±10.3 °C
    Index of Refraction: 1.604
    Molar Refractivity: 62.9±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3846.88
    ACD/KOC (pH 5.5): 12817.82
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3846.88
    ACD/KOC (pH 7.4): 12817.82
    Polar Surface Area: 0 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 182.7±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000252  (Modified Grain method)
    Subcooled liquid VP: 0.000684 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):  2.061
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-004  atm-m3/mole
   Group Method:   1.12E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.126E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -1.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8378
   Biowin2 (Non-Linear Model)     :   0.9325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2378
   Biowin6 (MITI Non-Linear Model):   0.2199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1260
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.2320
     BioHC Half-Life (days)     : 170.6220

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0912 Pa (0.000684 mm Hg)
  Log Koa (Koawin est  ): 6.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E-005 
       Octanol/air (Koa) model:  2.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00119 
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  0.00017 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5788 E-12 cm3/molecule-sec
      Half-Life =     1.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.763E+004
      Log Koc:  4.576 

 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 = 3.227 (BCF = 1688)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.000112 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.709  hours
    Half-Life from Model Lake :      211.9  hours   (8.828 days)

 Removal In Wastewater Treatment:
    Total removal:              80.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.44  percent
    Total to Air:                0.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            33.9         1000       
   Water     9               900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  25.5            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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