ChemSpider 2D Image | 1-[(2S,4aR,6aS,6bS,10aR,11aS,11bR)-2-Hydroxy-4a,6a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,11,11a,11b,12-octadecahydro-6bH-indeno[2,1-a]phenanthren-6b-yl]ethanone | C25H38O2

1-[(2S,4aR,6aS,6bS,10aR,11aS,11bR)-2-Hydroxy-4a,6a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,11,11a,11b,12-octadecahydro-6bH-indeno[2,1-a]phenanthren-6b-yl]ethanone

  • Molecular FormulaC25H38O2
  • Average mass370.568 Da
  • Monoisotopic mass370.287170 Da
  • ChemSpider ID17466804
  • defined stereocentres - 7 of 8 defined stereocentres


More details:






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

1-[(2S,4aR,6aS,6bS,10aR,11aS,11bR)-2-Hydroxy-4a,6a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,11,11a,11b,12-octadecahydro-6bH-indeno[2,1-a]phenanthren-6b-yl]ethanon [German] [ACD/IUPAC Name]
1-[(2S,4aR,6aS,6bS,10aR,11aS,11bR)-2-Hydroxy-4a,6a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,11,11a,11b,12-octadecahydro-6bH-indeno[2,1-a]phenanthren-6b-yl]ethanone [ACD/IUPAC Name]
1-[(2S,4aR,6aS,6bS,10aR,11aS,11bR)-2-Hydroxy-4a,6a-diméthyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,11,11a,11b,12-octadécahydro-6bH-indéno[2,1-a]phénanthrén-6b-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(2S,4aR,6aS,6bS,10aR,11aS,11bR)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,11,11a,11b,12-octadecahydro-2-hydroxy-4a,6a-dimethyl-6bH-indeno[2,1-a]phenanthren-6b-yl]- [ACD/Index Name]
1-[(2S,4aR,6aS,6bS,10aR,11aS,11bR)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 493.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.6±6.0 kJ/mol
Flash Point: 209.1±21.3 °C
Index of Refraction: 1.561
Molar Refractivity: 108.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 5.67
ACD/BCF (pH 5.5): 12091.17
ACD/KOC (pH 5.5): 29095.08
ACD/LogD (pH 7.4): 5.67
ACD/BCF (pH 7.4): 12091.17
ACD/KOC (pH 7.4): 29095.08
Polar Surface Area: 37 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 336.4±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-010  (Modified Grain method)
    Subcooled liquid VP: 9.77E-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):  0.8978
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -6.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1849
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8814  (months      )
   Biowin4 (Primary Survey Model) :   2.9600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3780
   Biowin6 (MITI Non-Linear Model):   0.0432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8609
 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):  1.3E-006 Pa (9.77E-009 mm Hg)
  Log Koa (Koawin est  ): 11.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3 
       Octanol/air (Koa) model:  0.0334 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.728 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.1793 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.971 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.75E+004
      Log Koc:  4.677 

 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 = 3.108 (BCF = 1284)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.044E+004  hours   (2935 days)
    Half-Life from Model Lake : 7.686E+005  hours   (3.203E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.026           1.28         1000       
   Water     9.09            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  24.9            1.3e+004     0          
     Persistence Time: 2.2e+003 hr




                    

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