ChemSpider 2D Image | (1aR,4S,5S,7S,10aS,10bR)-4-Acetoxy-8-(hydroxymethyl)-1a,5-dimethyl-9-oxo-1a,2,3,4,5,6,7,9,10a,10b-decahydrooxireno[9,10]cyclodeca[1,2-b]furan-7-yl methacrylate | C21H28O8

(1aR,4S,5S,7S,10aS,10bR)-4-Acetoxy-8-(hydroxymethyl)-1a,5-dimethyl-9-oxo-1a,2,3,4,5,6,7,9,10a,10b-decahydrooxireno[9,10]cyclodeca[1,2-b]furan-7-yl methacrylate

  • Molecular FormulaC21H28O8
  • Average mass408.442 Da
  • Monoisotopic mass408.178406 Da
  • ChemSpider ID9885947

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1aR,4S,5S,7S,10aS,10bR)-4-Acetoxy-8-(hydroxymethyl)-1a,5-dimethyl-9-oxo-1a,2,3,4,5,6,7,9,10a,10b-decahydrooxireno[9,10]cyclodeca[1,2-b]furan-7-yl methacrylate [ACD/IUPAC Name]
(1aR,4S,5S,7S,10aS,10bR)-4-Acetoxy-8-(hydroxymethyl)-1a,5-dimethyl-9-oxo-1a,2,3,4,5,6,7,9,10a,10b-decahydrooxireno[9,10]cyclodeca[1,2-b]furan-7-ylmethacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-, (1aR,4S,5S,7S,10aS,10bR)-4-(acetyloxy)-1a,2,3,4,5,6,7,9,10a,10b-decahydro-8-(hydroxymethyl)-1a,5-dimethyl-9-oxooxireno[9,10]cyclodeca[1,2-b]furan-7-yl ester [ACD/Index Name]
Méthacrylate de (1aR,4S,5S,7S,10aS,10bR)-4-acétoxy-8-(hydroxyméthyl)-1a,5-diméthyl-9-oxo-1a,2,3,4,5,6,7,9,10a,10b-décahydrooxiréno[9,10]cyclodéca[1,2-b]furan-7-yle [French] [ACD/IUPAC Name]
(1aR,4S,5S,7S,10aS,10bR)-4-(acetyloxy)-8-(hydroxymethyl)-1a,5-dimethyl-9-oxo-1a,2,3,4,5,6,7,9,10a,10b-decahydrooxireno[9,10]cyclodeca[1,2-b]furan-7-yl 2-methylprop-2-enoate
glaucolide L
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465154/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 568.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.0±6.0 kJ/mol
Flash Point: 195.2±23.6 °C
Index of Refraction: 1.541
Molar Refractivity: 100.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.50
ACD/KOC (pH 5.5): 280.94
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.50
ACD/KOC (pH 7.4): 280.94
Polar Surface Area: 112 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 321.3±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-012  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  813.5
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  718.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.431E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -14.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7031
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9116  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9433
   Biowin6 (MITI Non-Linear Model):   0.4988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2908
 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):  2.63E-008 Pa (1.97E-010 mm Hg)
  Log Koa (Koawin est  ): 15.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  114 
       Octanol/air (Koa) model:  690 
   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 =  82.4788 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.556 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.196873 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.544 Min
   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    :  273.2
      Log Koc:  2.437 

 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 = 0.232 (BCF = 1.705)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.392E+012  hours   (3.497E+011 days)
    Half-Life from Model Lake : 9.155E+013  hours   (3.815E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       9.99e-006       0.474        1000       
   Water     37.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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