ChemSpider 2D Image | (1R,3aR,4S,7aR)-1-[(2S)-1-Hydroxy-2-propanyl]-7a-methyloctahydro-1H-inden-4-ol | C13H24O2

(1R,3aR,4S,7aR)-1-[(2S)-1-Hydroxy-2-propanyl]-7a-methyloctahydro-1H-inden-4-ol

  • Molecular FormulaC13H24O2
  • Average mass212.329 Da
  • Monoisotopic mass212.177628 Da
  • ChemSpider ID9217246

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,3aR,4S,7aR)-1-[(2S)-1-Hydroxy-2-propanyl]-7a-methyloctahydro-1H-inden-4-ol [German] [ACD/IUPAC Name]
(1R,3aR,4S,7aR)-1-[(2S)-1-Hydroxy-2-propanyl]-7a-methyloctahydro-1H-inden-4-ol [ACD/IUPAC Name]
(1R,3aR,4S,7aR)-1-[(2S)-1-Hydroxy-2-propanyl]-7a-méthyloctahydro-1H-indén-4-ol [French] [ACD/IUPAC Name]
1H-Indene-1-ethanol, octahydro-4-hydroxy-β,7a-dimethyl-, (βS,1R,3aR,4S,7aR)- [ACD/Index Name]
(1R,3aR,4S,7aR)-1-((S)-1-Hydroxypropan-2-yl)-7a-methyloctahydro-1H-inden-4-ol
(1R,3aR,4S,7aR)-1-((S)-2-Hydroxy-1-methyl-ethyl)-7a-methyl-octahydro-inden-4-ol
(1R,3aR,4S,7aR)-1-[(1S)-2-Hydroxy-1-methyl-ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-octahydro-1H-inden-4-ol
(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-octahydroinden-4-ol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 317.4±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±6.0 kJ/mol
    Flash Point: 144.1±13.6 °C
    Index of Refraction: 1.517
    Molar Refractivity: 61.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 24.10
    ACD/KOC (pH 5.5): 339.56
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 24.10
    ACD/KOC (pH 7.4): 339.56
    Polar Surface Area: 40 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 41.8±3.0 dyne/cm
    Molar Volume: 202.0±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-006  (Modified Grain method)
    Subcooled liquid VP: 1.67E-005 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):  129
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1792.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-007  atm-m3/mole
   Group Method:   1.14E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.100E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -4.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7800
   Biowin2 (Non-Linear Model)     :   0.6239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8378  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6059
   Biowin6 (MITI Non-Linear Model):   0.4915
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0133
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00223 Pa (1.67E-005 mm Hg)
  Log Koa (Koawin est  ): 7.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00135 
       Octanol/air (Koa) model:  8.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0464 
       Mackay model           :  0.0973 
       Octanol/air (Koa) model:  0.00065 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5118 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0719 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.7
      Log Koc:  1.356 

 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 = 1.524 (BCF = 33.42)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1488  hours   (61.99 days)
    Half-Life from Model Lake : 1.635E+004  hours   (681.4 days)

 Removal In Wastewater Treatment:
    Total removal:               4.89  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.756           9            1000       
   Water     24.9            360          1000       
   Soil      74              720          1000       
   Sediment  0.34            3.24e+003    0          
     Persistence Time: 476 hr

    Click to predict properties on the Chemicalize site


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