ChemSpider 2D Image | 1-[(3R,3aS,5S,6S,7aR)-3a,6-Dihydroxy-3-isopropyl-7a-methyloctahydro-1H-inden-5-yl]ethanone | C15H26O3

1-[(3R,3aS,5S,6S,7aR)-3a,6-Dihydroxy-3-isopropyl-7a-methyloctahydro-1H-inden-5-yl]ethanone

  • Molecular FormulaC15H26O3
  • Average mass254.365 Da
  • Monoisotopic mass254.188202 Da
  • ChemSpider ID9283037
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

1-[(3R,3aS,5S,6S,7aR)-3a,6-Dihydroxy-3-isopropyl-7a-methyloctahydro-1H-inden-5-yl]ethanon [German] [ACD/IUPAC Name]
1-[(3R,3aS,5S,6S,7aR)-3a,6-Dihydroxy-3-isopropyl-7a-methyloctahydro-1H-inden-5-yl]ethanone [ACD/IUPAC Name]
1-[(3R,3aS,5S,6S,7aR)-3a,6-Dihydroxy-3-isopropyl-7a-méthyloctahydro-1H-indén-5-yl]éthanone [French] [ACD/IUPAC Name]
457949-49-4 [RN]
Ethanone, 1-[(3R,3aS,5S,6S,7aR)-octahydro-3a,6-dihydroxy-7a-methyl-3-(1-methylethyl)-1H-inden-5-yl]- [ACD/Index Name]
7-Acetyl-5,8-dihydroxy-4-isopropyl-1-methylbicyclo[4.3.0]nonane

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

Density: 1.1±0.1 g/cm3
Boiling Point: 372.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.6±6.0 kJ/mol
Flash Point: 193.0±24.4 °C
Index of Refraction: 1.530
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.73
ACD/KOC (pH 5.5): 272.59
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.73
ACD/KOC (pH 7.4): 272.59
Polar Surface Area: 58 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 227.5±3.0 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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-007  (Modified Grain method)
    Subcooled liquid VP: 2.36E-006 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):  775.3
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10880 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-010  atm-m3/mole
   Group Method:   2.08E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.191E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -7.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4241
   Biowin2 (Non-Linear Model)     :   0.0328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3503  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4367
   Biowin6 (MITI Non-Linear Model):   0.1616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9373
 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):  0.000315 Pa (2.36E-006 mm Hg)
  Log Koa (Koawin est  ): 9.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  0.000798 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.256 
       Mackay model           :  0.433 
       Octanol/air (Koa) model:  0.06 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.2446 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.344 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.617 (BCF = 4.136)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.419E+006  hours   (1.008E+005 days)
    Half-Life from Model Lake : 2.639E+007  hours   (1.1E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.00556         4.12         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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