ChemSpider 2D Image | (1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-7b-Hydroxy-3-(hydroxymethyl)-9,9a-diisobutoxy-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one | C28H44O5

(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-7b-Hydroxy-3-(hydroxymethyl)-9,9a-diisobutoxy-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one

  • Molecular FormulaC28H44O5
  • Average mass460.646 Da
  • Monoisotopic mass460.318878 Da
  • ChemSpider ID346241

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-7b-Hydroxy-3-(hydroxymethyl)-9,9a-diisobutoxy-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-on [German] [ACD/IUPAC Name]
(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-7b-Hydroxy-3-(hydroxymethyl)-9,9a-diisobutoxy-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one [ACD/IUPAC Name]
(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-7b-Hydroxy-3-(hydroxyméthyl)-9,9a-diisobutoxy-1,1,6,8-tétraméthyl-1,1a,1b,4,4a,7a,7b,8,9,9a-décahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulén-5-one [French] [ACD/IUPAC Name]
5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9,9a-bis(2-methylpropoxy)-, (1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)- [ACD/Index Name]

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

NCI60_031821 [DBID]
NSC688222 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 565.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.6±6.0 kJ/mol
Flash Point: 178.2±23.6 °C
Index of Refraction: 1.547
Molar Refractivity: 129.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3752.31
ACD/KOC (pH 5.5): 12591.48
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3752.30
ACD/KOC (pH 7.4): 12591.46
Polar Surface Area: 76 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 407.8±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-014  (Modified Grain method)
    Subcooled liquid VP: 9.74E-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):  0.3067
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.417E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -11.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5527
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6650  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8105  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0167
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8609
 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):  1.3E-009 Pa (9.74E-012 mm Hg)
  Log Koa (Koawin est  ): 15.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E+003 
       Octanol/air (Koa) model:  785 
   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 = 290.2994 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.528 Min
   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    :  91.5
      Log Koc:  1.961 

 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 = 2.563 (BCF = 365.7)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.448E+009  hours   (3.937E+008 days)
    Half-Life from Model Lake : 1.031E+011  hours   (4.295E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.00307         0.337        1000       
   Water     5.91            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  4.73            3.89e+004    0          
     Persistence Time: 4.87e+003 hr

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