ChemSpider 2D Image | 5-Methylenebicyclo[2.2.0]hex-2-ene | C7H8

5-Methylenebicyclo[2.2.0]hex-2-ene

  • Molecular FormulaC7H8
  • Average mass92.138 Da
  • Monoisotopic mass92.062599 Da
  • ChemSpider ID127230

More details:






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

5-Methylenbicyclo[2.2.0]hex-2-en [German] [ACD/IUPAC Name]
5-Methylenebicyclo[2.2.0]hex-2-ene [ACD/IUPAC Name]
5-Méthylènebicyclo[2.2.0]hex-2-ène [French] [ACD/IUPAC Name]
Bicyclo(2.2.0)hex-2-ene, 5-methylene-
Bicyclo[2.2.0]hex-2-ene, 5-methylene- [ACD/Index Name]
67254-49-3 [RN]
Bicyclo[2.2.0]hex-2-ene,5-methylene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 120.1±20.0 °C at 760 mmHg
Vapour Pressure: 18.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.3±0.8 kJ/mol
Flash Point: 2.7±16.6 °C
Index of Refraction: 1.532
Molar Refractivity: 29.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.57
ACD/KOC (pH 5.5): 510.15
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.57
ACD/KOC (pH 7.4): 510.15
Polar Surface Area: 0 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 27.5±5.0 dyne/cm
Molar Volume: 96.1±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  101.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  40.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  301.5
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  179.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.633E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  0.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.036
      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)    :   0.5074
   Biowin6 (MITI Non-Linear Model):   0.4893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5009
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1881
     BioHC Half-Life (days)     :  15.4203

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.15E+003 Pa (38.6 mm Hg)
  Log Koa (Koawin est  ): 2.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-010 
       Octanol/air (Koa) model:  2.67E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.11E-008 
       Mackay model           :  4.66E-008 
       Octanol/air (Koa) model:  2.13E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.5389 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.183 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.200001 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.297 Hrs
   Fraction sorbed to airborne particulates (phi): 3.38E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  262.5
      Log Koc:  2.419 

 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 = 1.169 (BCF = 14.77)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.0606 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9888  hours   (59.33 min)
    Half-Life from Model Lake :      91.27  hours   (3.803 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.93  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.95  percent
    Total to Air:               94.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.44            0.838        1000       
   Water     91.2            360          1000       
   Soil      6.78            720          1000       
   Sediment  0.569           3.24e+003    0          
     Persistence Time: 67.5 hr




                    

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