ChemSpider 2D Image | (1aR,3S,4E,5aR,8aR,9R,10aR)-3-Hydroxy-4,10a-dimethyl-8-methylene-7-oxo-1a,2,3,5a,7,8,8a,9,10,10a-decahydrooxireno[5,6]cyclodeca[1,2-b]furan-9-yl (2Z)-2-methyl-2-butenoate | C20H26O6

(1aR,3S,4E,5aR,8aR,9R,10aR)-3-Hydroxy-4,10a-dimethyl-8-methylene-7-oxo-1a,2,3,5a,7,8,8a,9,10,10a-decahydrooxireno[5,6]cyclodeca[1,2-b]furan-9-yl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC20H26O6
  • Average mass362.417 Da
  • Monoisotopic mass362.172943 Da
  • ChemSpider ID4943169
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1aR,3S,4E,5aR,8aR,9R,10aR)-3-Hydroxy-4,10a-dimethyl-8-methylen-7-oxo-1a,2,3,5a,7,8,8a,9,10,10a-decahydrooxireno[5,6]cyclodeca[1,2-b]furan-9-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
(1aR,3S,4E,5aR,8aR,9R,10aR)-3-Hydroxy-4,10a-dimethyl-8-methylene-7-oxo-1a,2,3,5a,7,8,8a,9,10,10a-decahydrooxireno[5,6]cyclodeca[1,2-b]furan-9-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(2Z)-2-Méthyl-2-buténoate de (1aR,3S,4E,5aR,8aR,9R,10aR)-3-hydroxy-4,10a-diméthyl-8-méthylène-7-oxo-1a,2,3,5a,7,8,8a,9,10,10a-décahydrooxiréno[5,6]cyclodéca[1,2-b]furan-9-yle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (1aR,3S,4E,5aR,8aR,9R,10aR)-1a,2,3,5a,7,8,8a,9,10,10a-decahydro-3-hydroxy-4,10a-dimethyl-8-methylene-7-oxooxireno[5,6]cyclodeca[1,2-b]furan-9-yl ester, (2Z)- [ACD/Index Name]
(1aR-(1aR*,3S*,4Z,5aR*,8aR*,9R*(Z),10aR*))-1a,2,3,5a,7,8,8a,9,10,10a-Decahydro-3-hydroxy-4,10a-dimethyl-8-methylene-7-oxooxireno(5,6)cyclodeca(1,2-b)furan-9-yl 2-methyl-2-butanoate
2-Butanoic acid, 2-methyl-, 1a,2,3,5a,7,8,8a,9,10,10a-decahydro-3-hydroxy-4,10a-dimethyl-8-methylene-7-oxooxireno(5,6)cyclodeca(1,2-b)furan-9-yl ester, (1aR-(1aR*,3S*,4Z,5aR*,8aR*,9R*(Z),10aR*))-
73522-63-1 [RN]
Leptocarpin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 539.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.0±6.0 kJ/mol
Flash Point: 188.9±23.6 °C
Index of Refraction: 1.551
Molar Refractivity: 94.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.11
ACD/KOC (pH 5.5): 339.67
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.11
ACD/KOC (pH 7.4): 339.67
Polar Surface Area: 85 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 295.6±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-011  (Modified Grain method)
    Subcooled liquid VP: 9.34E-010 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):  367.6
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Epoxides
       Methacrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.439E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -11.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5508
   Biowin2 (Non-Linear Model)     :   0.8794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6179  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6797
   Biowin6 (MITI Non-Linear Model):   0.1504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0659
 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):  1.25E-007 Pa (9.34E-010 mm Hg)
  Log Koa (Koawin est  ): 13.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.1 
       Octanol/air (Koa) model:  7.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.1514 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.801 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    51.531250 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     32.024 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.58
      Log Koc:  1.686 

 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 = 0.798 (BCF = 6.28)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.618E+010  hours   (6.741E+008 days)
    Half-Life from Model Lake : 1.765E+011  hours   (7.353E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.000776        0.4          1000       
   Water     24.2            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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