ChemSpider 2D Image | (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-2,4-heptanedi ol | C30H54O5

(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-2,4-heptanedi ol

  • Molecular FormulaC30H54O5
  • Average mass494.747 Da
  • Monoisotopic mass494.397125 Da
  • ChemSpider ID8704636

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(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-2,4-heptanedio l [French] [ACD/IUPAC Name]
(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-2,4-heptanedi ol [ACD/IUPAC Name]
(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-2,4-heptandio l [German] [ACD/IUPAC Name]
1H-Benz[e]indene-6,7-diethanol, 3-[(1R,3S)-3,5-dihydroxy-1,5-dimethylhexyl]-2,4,5,5a,6,7,8,9,9a,9b-decahydro-5-hydroxy-β7,β7,6,9a,9b-pentamethyl-, (5S,5aS,6S,9aS,9bR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 629.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.7±6.0 kJ/mol
Flash Point: 255.7±24.7 °C
Index of Refraction: 1.547
Molar Refractivity: 141.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2522.56
ACD/KOC (pH 5.5): 9476.21
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2522.56
ACD/KOC (pH 7.4): 9476.21
Polar Surface Area: 101 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 447.5±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-017  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.01799
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0506 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]:  1.350E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -7.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2273
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6851  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8845  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5079
   Biowin6 (MITI Non-Linear Model):   0.0548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6241
 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):  1.69E-012 Pa (1.27E-014 mm Hg)
  Log Koa (Koawin est  ): 12.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+006 
       Octanol/air (Koa) model:  0.865 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.7367 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 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    :  1.185E+006
      Log Koc:  6.074 

 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 = 3.478 (BCF = 3004)
       log Kow used: 5.43 (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:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.00285         0.419        1000       
   Water     3               4.32e+003    1000       
   Soil      60.9            8.64e+003    1000       
   Sediment  36              3.89e+004    0          
     Persistence Time: 6.91e+003 hr

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