ChemSpider 2D Image | (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-7b-Hydroxy-3-(hydroxymethyl)-4a-methoxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl diacetate | C25H34O8

(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-7b-Hydroxy-3-(hydroxymethyl)-4a-methoxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl diacetate

  • Molecular FormulaC25H34O8
  • Average mass462.533 Da
  • Monoisotopic mass462.225372 Da
  • ChemSpider ID146999

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-7b-Hydroxy-3-(hydroxymethyl)-4a-methoxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9,9a-diyl-diacetat [German] [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-7b-Hydroxy-3-(hydroxymethyl)-4a-methoxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl diacetate [ACD/IUPAC Name]
5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 9,9a-bis(acetyloxy)-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-7b-hydroxy-3-(hydroxymethyl)-4a-methoxy-1,1,6,8-tetramethyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)- [ACD/Index Name]
Diacétate de (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-7b-hydroxy-3-(hydroxyméthyl)-4a-méthoxy-1,1,6,8-tétraméthyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-décahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulène-9,9a-diyle [French] [ACD/IUPAC Name]
22376-31-4 [RN]
5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-7b,9,9a-trihydroxy-3-(hydroxymethyl)-4a-methoxy-1,1,6,8-tetramethyl-, 9,9a-diacetate, (+)-
5H-Cyclopropa(3,4)benz(1,2-e)azulen-5-one, 1,1aα,1bβ,4,4a,7aα,7b,8,9,9a-decahydro-7bα,9β,9aα trihydroxy-3-(hydroxymethyl)-4aβ-methoxy-1,1,6,8α-tetramethyl-, 9,9a-diacetate, (+)-
5H-CYCLOPROPA[3,4]BENZ[1,2-E]AZULEN-5-ONE,9,9A-BIS(ACETYLOXY)-1,1A,1B,4,4A,7A,7B,8,9,9A-DECAHYDRO-7B-HYDROXY-3-(HYDROXYMETHYL)-4A-METHOXY-1,1,6,8-TETRAMETHYL-,[1AR-(1AA,1BB,4AB,7AA,7BA,8A,9B,9AA)]- (9CI)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 564.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.5±6.0 kJ/mol
Flash Point: 184.2±23.6 °C
Index of Refraction: 1.571
Molar Refractivity: 117.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.85
ACD/KOC (pH 5.5): 486.61
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.85
ACD/KOC (pH 7.4): 486.61
Polar Surface Area: 119 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 357.7±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-014  (Modified Grain method)
    Subcooled liquid VP: 1.25E-011 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):  39.96
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.467E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -14.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0418
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7378  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1220  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7210
   Biowin6 (MITI Non-Linear Model):   0.0834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2743
 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):  1.67E-009 Pa (1.25E-011 mm Hg)
  Log Koa (Koawin est  ): 16.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+003 
       Octanol/air (Koa) model:  4.05E+003 
   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 = 215.1572 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 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    :  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 :  8.890E-002  L/mol-sec
  Kb Half-Life at pH 8:      90.237  days   
  Kb Half-Life at pH 7:       2.471  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.645 (BCF = 4.42)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.508E+013  hours   (6.283E+011 days)
    Half-Life from Model Lake : 1.645E+014  hours   (6.855E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       4.82e-005       0.374        1000       
   Water     30.5            4.32e+003    1000       
   Soil      69.4            8.64e+003    1000       
   Sediment  0.0953          3.89e+004    0          
     Persistence Time: 2.44e+003 hr

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