ChemSpider 2D Image | Norcarane | C7H12

Norcarane

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID8889

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Norcarane [Wiki]
1,2-Methylenecyclohexane
286-08-8 [RN]
BICYCLO(4.1.0)HEPTANE
Bicyclo[4.1.0]heptan [German] [ACD/IUPAC Name]
Bicyclo[4.1.0]heptane [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[4.1.0]heptane [French] [ACD/Index Name] [ACD/IUPAC Name]
Butanal, 2,3-dihydroxy- [ACD/Index Name]
cis-Bicyclo[4.1.0]heptane
MFCD00127810
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC143399 [DBID]
ZGC3T0R48Q [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      742 (estimated with error: 39) NIST Spectra mainlib_27633, replib_149226
      797 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 286088; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Engewald, W.; Epsch, K.; Welsch, Th.; Graefe, J., Molekulstruktur und Retentionsverhalten. VI. Retentionsverhalten von bicycle[n.m.0]alkanen bei der gas-adsorptions- und gas-verteilungs-chromatographie, J. Chromatogr., 119, 1976, 119-128.) NIST Spectra nist ri
      796 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 286088; 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):

      796 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 286088; 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: 116.5±0.0 °C at 760 mmHg
Vapour Pressure: 21.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.0±0.8 kJ/mol
Flash Point: -0.2±11.7 °C
Index of Refraction: 1.488
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.40
ACD/KOC (pH 5.5): 1022.20
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.40
ACD/KOC (pH 7.4): 1022.20
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 105.2±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  106.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  21.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  116.5 deg C
    VP  (exp database):  2.28E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  42.86
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-001  atm-m3/mole
   Group Method:   4.55E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.436E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  0.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7018
   Biowin2 (Non-Linear Model)     :   0.8379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9866  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5495
   Biowin6 (MITI Non-Linear Model):   0.6622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3149
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5697
     BioHC Half-Life (days)     :  37.1299

 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  ): 2.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-010 
       Octanol/air (Koa) model:  1.04E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.56E-008 
       Mackay model           :  7.89E-008 
       Octanol/air (Koa) model:  8.28E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8249 E-12 cm3/molecule-sec
      Half-Life =     1.836 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  292.9
      Log Koc:  2.467 

 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 = 1.924 (BCF = 83.87)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.149 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.005  hours
    Half-Life from Model Lake :      93.19  hours   (3.883 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.36  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     5.84  percent
    Total to Air:               92.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       28.7            44.1         1000       
   Water     56.3            360          1000       
   Soil      12.9            720          1000       
   Sediment  2.08            3.24e+003    0          
     Persistence Time: 109 hr




                    

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