ChemSpider 2D Image | 27-Norstigmasta-5,22,25-trien-3-ol, 25-ethyl-, (3beta,22E)- | C30H48O

27-Norstigmasta-5,22,25-trien-3-ol, 25-ethyl-, (3β,22E)-

  • Molecular FormulaC30H48O
  • Average mass424.702 Da
  • Monoisotopic mass424.370514 Da
  • ChemSpider ID4947504
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5R)-5-Ethyl-6-methylen-3-octen-2-yl]-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol [German] [ACD/IUPAC Name]
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5R)-5-Ethyl-6-methylene-3-octen-2-yl]-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol [ACD/IUPAC Name]
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5R)-5-Éthyl-6-méthylène-3-octén-2-yl]-10,13-diméthyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-3-ol [French] [ACD/IUPAC Name]
27-Norstigmasta-5,22,25-trien-3-ol, 25-ethyl-, (3β,22E)-
159934-00-6 [RN]
26-Methylstigmasta-5,22,25(27)-trien-3-ol
Anoectosterol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 517.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 90.9±6.0 kJ/mol
Flash Point: 225.8±13.7 °C
Index of Refraction: 1.535
Molar Refractivity: 133.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 10.44
ACD/LogD (pH 5.5): 8.81
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1478094.00
ACD/LogD (pH 7.4): 8.81
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1478094.00
Polar Surface Area: 20 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 38.4±5.0 dyne/cm
Molar Volume: 428.3±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) =  9.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-011  (Modified Grain method)
    Subcooled liquid VP: 1.86E-009 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):  2.362e-005
       log Kow used: 9.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00036499 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.92  (KowWin est)
  Log Kaw used:  -1.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3362
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9963  (months      )
   Biowin4 (Primary Survey Model) :   3.0575  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0045
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5077
 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):  2.48E-007 Pa (1.86E-009 mm Hg)
  Log Koa (Koawin est  ): 11.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.1 
       Octanol/air (Koa) model:  0.165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.4038 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 242.0038 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.548 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.530 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.593750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    28.593750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.274 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.962 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.745E+006
      Log Koc:  6.942 

 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 = 0.814 (BCF = 6.518)
       log Kow used: 9.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000303 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.085  hours
    Half-Life from Model Lake :      239.2  hours   (9.966 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00581         0.589        1000       
   Water     1.39            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.71e+003 hr




                    

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