ChemSpider 2D Image | 5-Methylene 1,3-cyclohexadiene | C7H8

5-Methylene 1,3-cyclohexadiene

  • Molecular FormulaC7H8
  • Average mass92.138 Da
  • Monoisotopic mass92.062599 Da
  • ChemSpider ID124133

More details:

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

1,3-Cyclohexadiene, 5-methylene- [ACD/Index Name]
5-Methylen-1,3-cyclohexadien [German] [ACD/IUPAC Name]
5-Methylene 1,3-cyclohexadiene
5-Methylene-1,3-cyclohexadiene [ACD/IUPAC Name]
5-Méthylène-1,3-cyclohexadiène [French] [ACD/IUPAC Name]
20679-59-8 [RN]
5-METHYLIDENECYCLOHEXA-1,3-DIENE
methylenecyclohexadiene

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

Density: 0.9±0.1 g/cm3
Boiling Point: 123.0±7.0 °C at 760 mmHg
Vapour Pressure: 16.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.6±0.8 kJ/mol
Flash Point: 6.2±13.0 °C
Index of Refraction: 1.506
Molar Refractivity: 31.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.60
ACD/KOC (pH 5.5): 679.99
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.60
ACD/KOC (pH 7.4): 679.99
Polar Surface Area: 0 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 25.9±5.0 dyne/cm
Molar Volume: 107.0±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  114.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  24.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  71.95
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  381.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-002  atm-m3/mole
   Group Method:   3.08E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.078E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  0.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.8456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9955  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4949
   Biowin6 (MITI Non-Linear Model):   0.5679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2749
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5387
     BioHC Half-Life (days)     :   3.4570

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.04E+003 Pa (22.8 mm Hg)
  Log Koa (Koawin est  ): 2.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-010 
       Octanol/air (Koa) model:  1.08E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.56E-008 
       Mackay model           :  7.89E-008 
       Octanol/air (Koa) model:  8.65E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.5740 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.757 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 5.73E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268
      Log Koc:  2.428 

 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 = 1.731 (BCF = 53.77)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.00308 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.162  hours
    Half-Life from Model Lake :      93.16  hours   (3.882 days)

 Removal In Wastewater Treatment:
    Total removal:              57.26  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     5.16  percent
    Total to Air:               52.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.41            1.12         1000       
   Water     26              360          1000       
   Soil      73              720          1000       
   Sediment  0.588           3.24e+003    0          
     Persistence Time: 247 hr

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