ChemSpider 2D Image | Epoxyorthodene | C10H16O

Epoxyorthodene

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID76256

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2S,4R,6S)-2,7,7-Trimethyl-3-oxatricyclo[4.1.1.02,4]octan [German] [ACD/IUPAC Name]
(1S,2S,4R,6S)-2,7,7-Trimethyl-3-oxatricyclo[4.1.1.02,4]octane [ACD/IUPAC Name]
(1S,2S,4R,6S)-2,7,7-Triméthyl-3-oxatricyclo[4.1.1.02,4]octane [French] [ACD/IUPAC Name]
(1S,2S,4R,6S)-2,7,7-Trimethyl-3-oxatricyclo[4.1.1.02,4]octane
14575-92-9 [RN]
32162-27-9 [RN]
3-Oxatricyclo[4.1.1.02,4]octane, 2,7,7-trimethyl-, (1S,2S,4R,6S)- [ACD/Index Name]
Epoxyorthodene
rel-(1R,2R,4S,6R)-2,7,7-Trimethyl-3-oxatricyclo[4.1.1.02,4]octane
(1S-(1α,2α,4α,6α))-2,2,7-Trimethyl-3-oxatricyclo(4.1.1.02,4)octane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00968145 [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: 188.6±0.0 °C at 760 mmHg
    Vapour Pressure: 0.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.7±3.0 kJ/mol
    Flash Point: 65.6±0.0 °C
    Index of Refraction: 1.505
    Molar Refractivity: 43.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.30
    ACD/KOC (pH 5.5): 400.02
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.30
    ACD/KOC (pH 7.4): 400.02
    Polar Surface Area: 13 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 38.0±3.0 dyne/cm
    Molar Volume: 148.2±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  185 deg C
    VP  (exp database):  8.18E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  260.6
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  219.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-004  atm-m3/mole
   Group Method:   3.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.071E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -2.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0402
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4740
   Biowin6 (MITI Non-Linear Model):   0.2620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4500
 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):  109 Pa (0.818 mm Hg)
  Log Koa (Koawin est  ): 4.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-008 
       Octanol/air (Koa) model:  1.98E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.94E-007 
       Mackay model           :  2.2E-006 
       Octanol/air (Koa) model:  1.58E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5253 E-12 cm3/molecule-sec
      Half-Life =     1.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.7
      Log Koc:  2.044 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.214E+000  L/mol-sec
  Ka Half-Life at pH 7:      36.240  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.513 (BCF = 32.57)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.000225 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4.47  hours
    Half-Life from Model Lake :      152.2  hours   (6.342 days)

 Removal In Wastewater Treatment:
    Total removal:              13.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.34  percent
    Total to Air:                9.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.41            34.1         1000       
   Water     16              900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.275           8.1e+003     0          
     Persistence Time: 753 hr

    Click to predict properties on the Chemicalize site


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