ChemSpider 2D Image | (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-[(2R,3E,5S)-5-methyl-3-hepten-2-yl]hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol | C27H46O

(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-[(2R,3E,5S)-5-methyl-3-hepten-2-yl]hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol

  • Molecular FormulaC27H46O
  • Average mass386.654 Da
  • Monoisotopic mass386.354858 Da
  • ChemSpider ID4956006
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-[(2R,3E,5S)-5-methyl-3-hepten-2-yl]hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol [ACD/IUPAC Name]
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-[(2R,3E,5S)-5-methyl-3-hepten-2-yl]hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol [German] [ACD/IUPAC Name]
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-Diméthyl-17-[(2R,3E,5S)-5-méthyl-3-heptén-2-yl]hexadécahydro-1H-cyclopenta[a]phénanthrén-3-ol [French] [ACD/IUPAC Name]
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-[(2R,3E,5S)-5-methylhept-3-en-2-yl]hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol (non-preferred name)
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-((2R,5S,E)-5-methylhept-3-en-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-DIMETHYL-17-[(E,2S,5S)-5-METHYLHEPT-3-EN-2-YL]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL
27-Nor-(24S)-24-methylcholest-22-en-3β-ol
27-Norergost-22-en-3-ol, (3β,5α,22E,24S)
58514-32-2 [RN]
patinosterol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 470.9±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.6±6.0 kJ/mol
Flash Point: 206.5±12.4 °C
Index of Refraction: 1.514
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.70
ACD/LogD (pH 5.5): 7.99
ACD/BCF (pH 5.5): 697198.00
ACD/KOC (pH 5.5): 529961.81
ACD/LogD (pH 7.4): 7.99
ACD/BCF (pH 7.4): 697198.00
ACD/KOC (pH 7.4): 529961.81
Polar Surface Area: 20 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 399.8±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) =  8.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-010  (Modified Grain method)
    Subcooled liquid VP: 2.04E-008 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):  0.0005326
       log Kow used: 8.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0059138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.604E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.61  (KowWin est)
  Log Kaw used:  -2.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3543
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0804  (months      )
   Biowin4 (Primary Survey Model) :   3.1124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0729
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3936
 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):  2.72E-006 Pa (2.04E-008 mm Hg)
  Log Koa (Koawin est  ): 10.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  0.0172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.7214 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 108.3214 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.274 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.185 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): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.484E+006
      Log Koc:  6.171 

 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 = 2.606 (BCF = 403.5)
       log Kow used: 8.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.000142 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.11  hours
    Half-Life from Model Lake :      275.2  hours   (11.47 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.011           1.16         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.4            2.88e+003    1000       
   Sediment  68.2            1.3e+004     0          
     Persistence Time: 4.74e+003 hr




                    

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