ChemSpider 2D Image | MFCD16652609 | C10H16O


  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID395861
  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(+)-trans-Limonene 1,2-epoxide
(+)-trans-limonene oxide
(+)-trans-p-Mentha-1,8-diene 1,2-epoxide
(1S,2R,4R)-4-Isopropenyl-1-methyl-1-cyclohexene 1,2-epoxide
(1S,4R,6R)-4-Isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptan [German] [ACD/IUPAC Name]
(1S,4R,6R)-4-Isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane [ACD/IUPAC Name]
(1S,4R,6R)-4-Isopropényl-1-méthyl-7-oxabicyclo[4.1.0]heptane [French] [ACD/IUPAC Name]
6909-30-4 [RN]
7-Oxabicyclo[4.1.0]heptane, 1-methyl-4-(1-methylethenyl)-, (1S,4R,6R)- [ACD/Index Name]

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

62136_FLUKA [DBID]
CHEBI:35667 [DBID]
ZINC04097365 [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: 198.1±9.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 41.7±3.0 kJ/mol
    Flash Point: 65.6±0.0 °C
    Index of Refraction: 1.491
    Molar Refractivity: 45.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 43.26
    ACD/KOC (pH 5.5): 516.13
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 43.26
    ACD/KOC (pH 7.4): 516.13
    Polar Surface Area: 13 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 31.0±3.0 dyne/cm
    Molar Volume: 156.5±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) =  3.43
        Log Kow (Exper. database match) =  3.20
           Exper. Ref:  Griffin,S et al. (1999)
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  175.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -9.37  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.59  (Mean VP of Antoine & Grain methods)
        BP  (exp database):  113.5 @ 50 mm Hg deg C
        VP  (exp database):  6.23E-01 mm Hg at 25 deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  137.2
           log Kow used: 3.20 (expkow database)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  392.12 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.50E-004  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.321E-003 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.20  (exp database)
      Log Kaw used:  -1.735  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.935
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1438
       Biowin2 (Non-Linear Model)     :   0.0133
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6420  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4649  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4256
       Biowin6 (MITI Non-Linear Model):   0.2629
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3427
     Ready Biodegradability Prediction:   NO
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  83.1 Pa (0.623 mm Hg)
      Log Koa (Koawin est  ): 4.935
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.61E-008 
           Octanol/air (Koa) model:  2.11E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.3E-006 
           Mackay model           :  2.89E-006 
           Octanol/air (Koa) model:  1.69E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  62.8129 E-12 cm3/molecule-sec
          Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.043 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
          Half-Life =     0.955 Days (at 7E11 mol/cm3)
          Half-Life =     22.920 Hrs
       Fraction sorbed to airborne particulates (phi): 2.1E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  120.2
          Log Koc:  2.080 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Ka (acid-catalyzed) at 25 deg C :  5.742E+000  L/mol-sec
      Ka Half-Life at pH 7:      13.970  days   
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.764 (BCF = 58.08)
           log Kow used: 3.20 (expkow database)
     Volatilization from Water:
        Henry LC:  0.00045 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      2.864  hours
        Half-Life from Model Lake :      134.7  hours   (5.613 days)
     Removal In Wastewater Treatment:
        Total removal:              22.77  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     7.00  percent
        Total to Air:               15.64  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.364           3.47         1000       
       Water     13.5            900          1000       
       Soil      85.6            1.8e+003     1000       
       Sediment  0.485           8.1e+003     0          
         Persistence Time: 750 hr

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