ChemSpider 2D Image | Bicyclo[3.1.0]hexane | C6H10

Bicyclo[3.1.0]hexane

  • Molecular FormulaC6H10
  • Average mass82.144 Da
  • Monoisotopic mass82.078247 Da
  • ChemSpider ID60833

More details:






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

Bicyclo[3.1.0]hexan [German] [ACD/IUPAC Name]
Bicyclo[3.1.0]hexane [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[3.1.0]hexane [French] [ACD/IUPAC Name]
285-58-5 [RN]
Bicyclo(3.1.0)hexane
MFCD20486282
Norsabinane
Northujane
  • Gas Chromatography
    • Retention Index (Kovats):

      622 (estimated with error: 39) NIST Spectra mainlib_152586, replib_457
      670 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 285585; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesattigte cyclische Kohlenwasserstoffe, J. Chromatogr., 23, 1966, 18-41.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      678 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 285585; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 82.4±7.0 °C at 760 mmHg
Vapour Pressure: 87.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.0±0.8 kJ/mol
Flash Point: -22.1±11.7 °C
Index of Refraction: 1.500
Molar Refractivity: 25.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.77
ACD/KOC (pH 5.5): 763.54
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.77
ACD/KOC (pH 7.4): 763.54
Polar Surface Area: 0 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 87.5±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  96.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  121.7
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-001  atm-m3/mole
   Group Method:   3.22E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.571E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  0.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7084
   Biowin2 (Non-Linear Model)     :   0.8632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0176  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5716
   Biowin6 (MITI Non-Linear Model):   0.6988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4349
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4810
     BioHC Half-Life (days)     :  30.2660

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.25E+004 Pa (93.6 mm Hg)
  Log Koa (Koawin est  ): 2.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-010 
       Octanol/air (Koa) model:  4.46E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.68E-009 
       Mackay model           :  1.92E-008 
       Octanol/air (Koa) model:  3.57E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8337 E-12 cm3/molecule-sec
      Half-Life =     3.775 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.4E-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 = 1.545 (BCF = 35.11)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.112 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9296  hours   (55.78 min)
    Half-Life from Model Lake :      86.14  hours   (3.589 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.77  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     2.21  percent
    Total to Air:               95.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       40              90.6         1000       
   Water     53.4            360          1000       
   Soil      5.85            720          1000       
   Sediment  0.77            3.24e+003    0          
     Persistence Time: 115 hr




                    

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