ChemSpider 2D Image | (3S,4S,6R)-6-[(5S,5aS,6S,9aS,9bR)-5-Hydroxy-6-(2-hydroxyethyl)-7-(1-hydroxy-2-methyl-2-propanyl)-6,9a,9b-trimethyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-3,4-heptan
ediol | C30H54O5

(3S,4S,6R)-6-[(5S,5aS,6S,9aS,9bR)-5-Hydroxy-6-(2-hydroxyethyl)-7-(1-hydroxy-2-methyl-2-propanyl)-6,9a,9b-trimethyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-3,4-heptan ediol

  • Molecular FormulaC30H54O5
  • Average mass494.747 Da
  • Monoisotopic mass494.397125 Da
  • ChemSpider ID8919146
  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3S,4S,6R)-6-[(5S,5aS,6S,9aS,9bR)-5-Hydroxy-6-(2-hydroxyéthyl)-7-(1-hydroxy-2-méthyl-2-propanyl)-6,9a,9b-triméthyl-2,4,5,5a,6,7,8,9,9a,9b-décahydro-1H-cyclopenta[a]naphtalén-3-yl]-2-méthyl-3,4-heptane diol [French] [ACD/IUPAC Name]
(3S,4S,6R)-6-[(5S,5aS,6S,9aS,9bR)-5-Hydroxy-6-(2-hydroxyethyl)-7-(1-hydroxy-2-methyl-2-propanyl)-6,9a,9b-trimethyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methyl-3,4-heptan ediol [ACD/IUPAC Name]
(3S,4S,6R)-6-[(5S,5aS,6S,9aS,9bR)-5-Hydroxy-6-(2-hydroxyethyl)-7-(1-hydroxy-2-methyl-2-propanyl)-6,9a,9b-trimethyl-2,4,5,5a,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalin-3-yl]-2-methyl-3,4-heptan diol [German] [ACD/IUPAC Name]
1H-Benz[e]indene-6,7-diethanol, 3-[(1R,3S,4S)-3,4-dihydroxy-1,5-dimethylhexyl]-2,4,5,5a,6,7,8,9,9a,9b-decahydro-5-hydroxy-β77,6,9a,9b-pentamethyl-, (5S,5aS,6S,9aS,9bR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 628.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.6±6.0 kJ/mol
Flash Point: 255.4±24.7 °C
Index of Refraction: 1.545
Molar Refractivity: 141.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1793.18
ACD/KOC (pH 5.5): 7422.35
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1793.18
ACD/KOC (pH 7.4): 7422.35
Polar Surface Area: 101 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 448.3±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-017  (Modified Grain method)
    Subcooled liquid VP: 1.01E-014 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):  0.01931
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9045 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.541E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -7.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5699
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0572  (months      )
   Biowin4 (Primary Survey Model) :   3.1674  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4506
   Biowin6 (MITI Non-Linear Model):   0.0535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5148
 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):  1.35E-012 Pa (1.01E-014 mm Hg)
  Log Koa (Koawin est  ): 12.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+006 
       Octanol/air (Koa) model:  0.789 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.3309 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.749 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 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    :  1.401E+006
      Log Koc:  6.146 

 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 = 3.450 (BCF = 2819)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.964E+005  hours   (2.902E+004 days)
    Half-Life from Model Lake : 7.597E+006  hours   (3.166E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.00711         0.414        1000       
   Water     6.14            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  42.5            1.3e+004     0          
     Persistence Time: 2.74e+003 hr


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