ChemSpider 2D Image | 2-(4-Chlorophenyl)-4-phenylbicyclo[3.1.0]hex-2-ene | C18H15Cl


  • Molecular FormulaC18H15Cl
  • Average mass266.765 Da
  • Monoisotopic mass266.086243 Da
  • ChemSpider ID261919

More details:

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

2-(4-Chlorophenyl)-4-phenylbicyclo[3.1.0]hex-2-ene [ACD/IUPAC Name]
2-(4-Chlorophényl)-4-phénylbicyclo[3.1.0]hex-2-ène [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-4-phenylbicyclo[3.1.0]hex-2-en [German] [ACD/IUPAC Name]
Bicyclo[3.1.0]hex-2-ene, 2-(4-chlorophenyl)-4-phenyl- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 387.8±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 175.8±14.7 °C
Index of Refraction: 1.642
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9581.52
ACD/KOC (pH 5.5): 24632.04
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9581.52
ACD/KOC (pH 7.4): 24632.04
Polar Surface Area: 0 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 219.1±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) =  6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-006  (Modified Grain method)
    Subcooled liquid VP: 7.6E-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):  0.03316
       log Kow used: 6.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0079308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.749E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.74  (KowWin est)
  Log Kaw used:  -2.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6209
   Biowin2 (Non-Linear Model)     :   0.3968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3502  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2339  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0397
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4029
 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):  0.0101 Pa (7.6E-005 mm Hg)
  Log Koa (Koawin est  ): 8.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000296 
       Octanol/air (Koa) model:  0.000237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0106 
       Mackay model           :  0.0231 
       Octanol/air (Koa) model:  0.0186 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.4547 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.359 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.0169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.824E+005
      Log Koc:  5.582 

 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 = 4.493 (BCF = 3.111e+004)
       log Kow used: 6.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.000139 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.546  hours
    Half-Life from Model Lake :      230.2  hours   (9.591 days)

 Removal In Wastewater Treatment:
    Total removal:              93.69  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.89  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00485         0.278        1000       
   Water     2.33            900          1000       
   Soil      30.3            1.8e+003     1000       
   Sediment  67.3            8.1e+003     0          
     Persistence Time: 2.85e+003 hr


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