ChemSpider 2D Image | (1aR,2R,4R,5R,6R,6aS,9aS,10R,10aS)-5-Acetoxy-2,10-dihydroxy-4,10a-dimethyl-7-methylene-8-oxododecahydrooxireno[8,9]cyclodeca[1,2-b]furan-6-yl 2-methylbutanoate | C22H32O9

(1aR,2R,4R,5R,6R,6aS,9aS,10R,10aS)-5-Acetoxy-2,10-dihydroxy-4,10a-dimethyl-7-methylene-8-oxododecahydrooxireno[8,9]cyclodeca[1,2-b]furan-6-yl 2-methylbutanoate

  • Molecular FormulaC22H32O9
  • Average mass440.484 Da
  • Monoisotopic mass440.204620 Da
  • ChemSpider ID8541409

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1aR,2R,4R,5R,6R,6aS,9aS,10R,10aS)-5-Acetoxy-2,10-dihydroxy-4,10a-dimethyl-7-methylen-8-oxododecahydrooxireno[8,9]cyclodeca[1,2-b]furan-6-yl-2-methylbutanoat [German] [ACD/IUPAC Name]
(1aR,2R,4R,5R,6R,6aS,9aS,10R,10aS)-5-Acetoxy-2,10-dihydroxy-4,10a-dimethyl-7-methylene-8-oxododecahydrooxireno[8,9]cyclodeca[1,2-b]furan-6-yl 2-methylbutanoate [ACD/IUPAC Name]
2-Méthylbutanoate de (1aR,2R,4R,5R,6R,6aS,9aS,10R,10aS)-5-acétoxy-2,10-dihydroxy-4,10a-diméthyl-7-méthylène-8-oxododécahydrooxiréno[8,9]cyclodéca[1,2-b]furan-6-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (1aR,2R,4R,5R,6R,6aS,9aS,10R,10aS)-5-(acetyloxy)dodecahydro-2,10-dihydroxy-4,10a-dimethyl-7-methylene-8-oxooxireno[8,9]cyclodeca[1,2-b]furan-6-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 600.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.5±6.0 kJ/mol
Flash Point: 202.6±25.0 °C
Index of Refraction: 1.537
Molar Refractivity: 107.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.29
ACD/KOC (pH 5.5): 144.33
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.29
ACD/KOC (pH 7.4): 144.33
Polar Surface Area: 132 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 344.1±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-014  (Modified Grain method)
    Subcooled liquid VP: 6.02E-012 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):  24.89
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2790.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.642E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -15.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8465
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7455  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9948  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9567
   Biowin6 (MITI Non-Linear Model):   0.2958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5365
 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):  8.03E-010 Pa (6.02E-012 mm Hg)
  Log Koa (Koawin est  ): 17.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E+003 
       Octanol/air (Koa) model:  8.15E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.3250 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.598 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.35
      Log Koc:  1.368 

 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 = 0.956 (BCF = 9.045)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.182E+014  hours   (4.923E+012 days)
    Half-Life from Model Lake : 1.289E+015  hours   (5.371E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       1.91e-005       2.82         1000       
   Water     20.5            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.0957          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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