ChemSpider 2D Image | (3aR,4R,5R,6R,10R,11R,11aS)-4,10-Dihydroxy-11-(isobutyryloxy)-6,10-dimethyl-3-methylene-2,9-dioxododecahydrocyclodeca[b]furan-5-yl 3-methylbutanoate | C24H36O9

(3aR,4R,5R,6R,10R,11R,11aS)-4,10-Dihydroxy-11-(isobutyryloxy)-6,10-dimethyl-3-methylene-2,9-dioxododecahydrocyclodeca[b]furan-5-yl 3-methylbutanoate

  • Molecular FormulaC24H36O9
  • Average mass468.537 Da
  • Monoisotopic mass468.235931 Da
  • ChemSpider ID17613987

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3aR,4R,5R,6R,10R,11R,11aS)-4,10-Dihydroxy-11-(isobutyryloxy)-6,10-dimethyl-3-methylen-2,9-dioxododecahydrocyclodeca[b]furan-5-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
(3aR,4R,5R,6R,10R,11R,11aS)-4,10-Dihydroxy-11-(isobutyryloxy)-6,10-dimethyl-3-methylene-2,9-dioxododecahydrocyclodeca[b]furan-5-yl 3-methylbutanoate [ACD/IUPAC Name]
(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-11-[(2-methylpropanoyl)oxy]-2,9-dioxododecahydrocyclodeca[b]furan-5-yl 3-methylbutanoate
3-Méthylbutanoate de (3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-11-(isobutyryloxy)-6,10-diméthyl-3-méthylène-2,9-dioxododécahydrocyclodéca[b]furan-5-yle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, (3aR,4R,5R,6R,10R,11R,11aS)-dodecahydro-4,10-dihydroxy-6,10-dimethyl-3-methylene-11-(2-methyl-1-oxopropoxy)-2,9-dioxocyclodeca[b]furan-5-yl ester [ACD/Index Name]
4-β,8-α-dihydroxy-5-β-isobutyryloxy-9-β-3-methylbutyryloxy-3-oxogermacran-7-β,12-α- olide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL390360/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 604.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.2±6.0 kJ/mol
Flash Point: 197.5±25.0 °C
Index of Refraction: 1.520
Molar Refractivity: 117.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.35
ACD/KOC (pH 5.5): 437.60
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.35
ACD/KOC (pH 7.4): 437.54
Polar Surface Area: 136 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 385.4±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-015  (Modified Grain method)
    Subcooled liquid VP: 5.48E-013 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):  36.84
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.058E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -12.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0287
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5097  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8124  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7729
   Biowin6 (MITI Non-Linear Model):   0.2099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1752
 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):  7.31E-011 Pa (5.48E-013 mm Hg)
  Log Koa (Koawin est  ): 13.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E+004 
       Octanol/air (Koa) model:  13.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.0000 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.945 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    :  61.56
      Log Koc:  1.789 

 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 = 0.643 (BCF = 4.394)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.194E+010  hours   (2.164E+009 days)
    Half-Life from Model Lake : 5.666E+011  hours   (2.361E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.13            3.35         1000       
   Water     32.9            900          1000       
   Soil      66.9            1.8e+003     1000       
   Sediment  0.0979          8.1e+003     0          
     Persistence Time: 892 hr

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