ChemSpider 2D Image | (3R,4aR,5aS,6aS,7aS,7bS)-2,2-Dimethyl-6a-(3-methyl-3-buten-1-yn-1-yl)-6-oxohexahydro-2H,5aH-bisoxireno[e,h]chromen-3-yl acetate | C18H20O6

(3R,4aR,5aS,6aS,7aS,7bS)-2,2-Dimethyl-6a-(3-methyl-3-buten-1-yn-1-yl)-6-oxohexahydro-2H,5aH-bisoxireno[e,h]chromen-3-yl acetate

  • Molecular FormulaC18H20O6
  • Average mass332.348 Da
  • Monoisotopic mass332.125977 Da
  • ChemSpider ID143465

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R,4aR,5aS,6aS,7aS,7bS)-2,2-Dimethyl-6a-(3-methyl-3-buten-1-in-1-yl)-6-oxohexahydro-2H,5aH-bisoxireno[e,h]chromen-3-yl-acetat [German] [ACD/IUPAC Name]
(3R,4aR,5aS,6aS,7aS,7bS)-2,2-Dimethyl-6a-(3-methyl-3-buten-1-yn-1-yl)-6-oxohexahydro-2H,5aH-bisoxireno[e,h]chromen-3-yl acetate [ACD/IUPAC Name]
2H,5aH-Bisoxireno[e,h]-1-benzopyran-6(6aH)-one, 3-(acetyloxy)tetrahydro-2,2-dimethyl-6a-(3-methyl-3-buten-1-yn-1-yl)-, (3R,4aR,5aS,6aS,7aS,7bS)- [ACD/Index Name]
Acétate de (3R,4aR,5aS,6aS,7aS,7bS)-2,2-diméthyl-6a-(3-méthyl-3-butén-1-yn-1-yl)-6-oxohexahydro-2H,5aH-bisoxiréno[e,h]chromén-3-yle [French] [ACD/IUPAC Name]
2H,5aH-Bisoxireno(e,h)-1-benzopyran-6(6aH)-one, tetrahydro-3-(acetyloxy)-2,2-dimethyl-6a-(3-methyl-3-buten-1-ynyl)-, (3-α,4ar*,5a-α,6a-α,7a-α,7b-β)-, (-)-
88205-90-7 [RN]
Oxirapentyn

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

BRN 4565790 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 463.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 204.9±28.8 °C
Index of Refraction: 1.568
Molar Refractivity: 81.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 134.58
ACD/KOC (pH 5.5): 1162.90
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 134.58
ACD/KOC (pH 7.4): 1162.90
Polar Surface Area: 78 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 250.3±5.0 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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-007  (Modified Grain method)
    Subcooled liquid VP: 9.23E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2404
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22679 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diepoxides
       Esters
       Propargyl Ethers
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.076E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -12.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8235
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9201  (months      )
   Biowin4 (Primary Survey Model) :   3.0854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4756
   Biowin6 (MITI Non-Linear Model):   0.0448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5859
 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):  0.00123 Pa (9.23E-006 mm Hg)
  Log Koa (Koawin est  ): 12.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00244 
       Octanol/air (Koa) model:  1.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0809 
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.9858 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.797 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec
      Half-Life =     1.005 Days (at 7E11 mol/cm3)
      Half-Life =     24.116 Hrs
   Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.580E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.135  years  
  Kb Half-Life at pH 7:      61.347  years  

  Total Ka (acid-catalyzed) at 25 deg C :  7.941E-007  L/mol-sec
  Ka Half-Life at pH 7: 2.766E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.589E+010  hours   (2.745E+009 days)
    Half-Life from Model Lake : 7.188E+011  hours   (2.995E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.01e-007       1.5          1000       
   Water     46.7            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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