ChemSpider 2D Image | (1R,3aR,7aR)-1-[(2R,3E,5S)-6-Hydroxy-5,6-dimethyl-3-hepten-2-yl]-7a-methyloctahydro-4H-inden-4-one | C19H32O2

(1R,3aR,7aR)-1-[(2R,3E,5S)-6-Hydroxy-5,6-dimethyl-3-hepten-2-yl]-7a-methyloctahydro-4H-inden-4-one

  • Molecular FormulaC19H32O2
  • Average mass292.456 Da
  • Monoisotopic mass292.240234 Da
  • ChemSpider ID10007878

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,3aR,7aR)-1-[(2R,3E,5S)-6-Hydroxy-5,6-dimethyl-3-hepten-2-yl]-7a-methyloctahydro-4H-inden-4-on [German] [ACD/IUPAC Name]
(1R,3aR,7aR)-1-[(2R,3E,5S)-6-Hydroxy-5,6-dimethyl-3-hepten-2-yl]-7a-methyloctahydro-4H-inden-4-one [ACD/IUPAC Name]
(1R,3aR,7aR)-1-[(2R,3E,5S)-6-Hydroxy-5,6-diméthyl-3-heptén-2-yl]-7a-méthyloctahydro-4H-indén-4-one [French] [ACD/IUPAC Name]
4H-Inden-4-one, octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-, (1R,3aR,7aR)- [ACD/Index Name]
95716-68-0 [RN]
(1R,3aR,7aR)-1-((2R,5S,E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-one
(1R,3aR,7aR)-1-((2R,5S,E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methyloctahydro-4H-inden-4-one
(1R,3aR,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
(1R,3aR,7aR)-octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-triMethyl-2-hexen-1-yl]-7a-Methyl-4H-Inden-4-one,
CS-14345
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 400.4±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±6.0 kJ/mol
    Flash Point: 171.0±13.8 °C
    Index of Refraction: 1.506
    Molar Refractivity: 87.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 338.67
    ACD/KOC (pH 5.5): 2251.21
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 338.67
    ACD/KOC (pH 7.4): 2251.21
    Polar Surface Area: 37 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 294.6±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-007  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  3.11
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.401E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -5.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2473
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1061  (months      )
   Biowin4 (Primary Survey Model) :   3.0967  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1316
   Biowin6 (MITI Non-Linear Model):   0.0321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6220
 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):  0.000249 Pa (1.87E-006 mm Hg)
  Log Koa (Koawin est  ): 10.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.0151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.303 
       Mackay model           :  0.49 
       Octanol/air (Koa) model:  0.547 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.0798 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  89.6798 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.564 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.431 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.397 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  983.1
      Log Koc:  2.993 

 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 = 3.042 (BCF = 1101)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.477E+004  hours   (1449 days)
    Half-Life from Model Lake : 3.794E+005  hours   (1.581E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.0243          1.26         1000       
   Water     9.39            1.44e+003    1000       
   Soil      69.5            2.88e+003    1000       
   Sediment  21              1.3e+004     0          
     Persistence Time: 2.18e+003 hr

    Click to predict properties on the Chemicalize site


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