ChemSpider 2D Image | 1-Phenyl-1,3-cyclohexadiene | C12H12


  • Molecular FormulaC12H12
  • Average mass156.224 Da
  • Monoisotopic mass156.093903 Da
  • ChemSpider ID516072

More details:

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

1,3-Cyclohexadién-1-ylbenzène [French] [ACD/IUPAC Name]
1,3-Cyclohexadien-1-ylbenzene [ACD/IUPAC Name]
1,3-Cyclohexadien-1-ylbenzol [German] [ACD/IUPAC Name]
Benzene, 1,3-cyclohexadien-1-yl- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 254.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.2±0.8 kJ/mol
Flash Point: 102.8±7.6 °C
Index of Refraction: 1.575
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 367.55
ACD/KOC (pH 5.5): 2387.03
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 367.55
ACD/KOC (pH 7.4): 2387.03
Polar Surface Area: 0 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 155.2±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0335  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.03
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.866E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -0.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8013
   Biowin2 (Non-Linear Model)     :   0.9302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8759  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3465
   Biowin6 (MITI Non-Linear Model):   0.3047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1165
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7734
     BioHC Half-Life (days)     :   5.9341

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.33 Pa (0.0325 mm Hg)
  Log Koa (Koawin est  ): 5.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E-007 
       Octanol/air (Koa) model:  5.14E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.5E-005 
       Mackay model           :  5.54E-005 
       Octanol/air (Koa) model:  4.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.1308 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.661 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.670013 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   Fraction sorbed to airborne particulates (phi): 4.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6250
      Log Koc:  3.796 

 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 = 2.772 (BCF = 592.1)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.00378 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.469  hours
    Half-Life from Model Lake :      120.8  hours   (5.035 days)

 Removal In Wastewater Treatment:
    Total removal:              76.87  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    45.51  percent
    Total to Air:               31.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0109          0.0638       1000       
   Water     15.1            360          1000       
   Soil      79              720          1000       
   Sediment  5.89            3.24e+003    0          
     Persistence Time: 417 hr


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