ChemSpider 2D Image | Bicyclo(3.1.0)hex-2-ene | C6H8

Bicyclo(3.1.0)hex-2-ene

  • Molecular FormulaC6H8
  • Average mass80.128 Da
  • Monoisotopic mass80.062599 Da
  • ChemSpider ID120270

More details:

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

Bicyclo(3.1.0)hex-2-ene
Bicyclo[3.1.0]hex-2-en [German] [ACD/IUPAC Name]
Bicyclo[3.1.0]hex-2-ene [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[3.1.0]hex-2-ène [French] [ACD/IUPAC Name]
55394-12-2 [RN]
694-01-9 [RN]

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

NSC174689 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 79.9±7.0 °C at 760 mmHg
Vapour Pressure: 96.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.7±0.8 kJ/mol
Flash Point: -24.7±10.3 °C
Index of Refraction: 1.540
Molar Refractivity: 25.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.40
ACD/KOC (pH 5.5): 456.13
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.40
ACD/KOC (pH 7.4): 456.13
Polar Surface Area: 0 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 80.8±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  83.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -72.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  84.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  187.3
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.779E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  0.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7094
   Biowin2 (Non-Linear Model)     :   0.8666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0221  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5505
   Biowin6 (MITI Non-Linear Model):   0.6186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5279
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2901
     BioHC Half-Life (days)     :  19.5047

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.09E+004 Pa (82 mm Hg)
  Log Koa (Koawin est  ): 2.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-010 
       Octanol/air (Koa) model:  1.03E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.91E-009 
       Mackay model           :  2.2E-008 
       Octanol/air (Koa) model:  8.24E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.2473 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.242 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.59E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  158.8
      Log Koc:  2.201 

 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 = 1.380 (BCF = 23.98)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.0292 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9314  hours   (55.88 min)
    Half-Life from Model Lake :      85.22  hours   (3.551 days)

 Removal In Wastewater Treatment:
    Total removal:              91.96  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.60  percent
    Total to Air:               90.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.54            1.05         1000       
   Water     79              360          1000       
   Soil      18.7            720          1000       
   Sediment  0.769           3.24e+003    0          
     Persistence Time: 78.2 hr

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