ChemSpider 2D Image | 1-[(1aR,3S,5aR,7aS,7bS,11aS,12bS,13aS)-3-Hydroxy-5a,7a-dimethyloctadecahydroindeno[2',1':1,2]phenanthro[8a,9-b]oxiren-7b(2H)-yl]ethanone | C25H38O3

1-[(1aR,3S,5aR,7aS,7bS,11aS,12bS,13aS)-3-Hydroxy-5a,7a-dimethyloctadecahydroindeno[2',1':1,2]phenanthro[8a,9-b]oxiren-7b(2H)-yl]ethanone

  • Molecular FormulaC25H38O3
  • Average mass386.567 Da
  • Monoisotopic mass386.282104 Da
  • ChemSpider ID17461910

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

1-[(1aR,3S,5aR,7aS,7bS,11aS,12bS,13aS)-3-Hydroxy-5a,7a-dimethyloctadecahydroindeno[2',1':1,2]phenanthro[8a,9-b]oxiren-7b(2H)-yl]ethanon [German] [ACD/IUPAC Name]
1-[(1aR,3S,5aR,7aS,7bS,11aS,12bS,13aS)-3-Hydroxy-5a,7a-dimethyloctadecahydroindeno[2',1':1,2]phenanthro[8a,9-b]oxiren-7b(2H)-yl]ethanone [ACD/IUPAC Name]
1-[(1aR,3S,5aR,7aS,7bS,11aS,12bS,13aS)-3-Hydroxy-5a,7a-diméthyloctadécahydroindéno[2',1':1,2]phénanthro[8a,9-b]oxirén-7b(2H)-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(1aR,3S,5aR,7aS,7bS,11aS,12bS,13aS)-octadecahydro-3-hydroxy-5a,7a-dimethylindeno[2',1':1,2]phenanthro[8a,9-b]oxiren-7b(2H)-yl]- [ACD/Index Name]
1-((1aR,3S,5aR,7aS,7bS,11aS,12bS,13aS)-3-hydroxy-5a,7a-dimethylicosahydroindeno[2',1':1,2]phenanthro[8a,9-b]oxiren-7b-yl)ethanone

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 512.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±6.0 kJ/mol
    Flash Point: 170.0±18.1 °C
    Index of Refraction: 1.571
    Molar Refractivity: 108.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 907.39
    ACD/KOC (pH 5.5): 4558.16
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 907.39
    ACD/KOC (pH 7.4): 4558.16
    Polar Surface Area: 50 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 47.5±5.0 dyne/cm
    Molar Volume: 331.4±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-010  (Modified Grain method)
    Subcooled liquid VP: 7.13E-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):  11.12
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.404E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -9.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3540
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6252  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7737  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4058
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3394
 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):  9.51E-007 Pa (7.13E-009 mm Hg)
  Log Koa (Koawin est  ): 12.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16 
       Octanol/air (Koa) model:  1.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4345 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4523
      Log Koc:  3.655 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.130E+000  L/mol-sec
  Ka Half-Life at pH 7:      37.669  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.034 (BCF = 108.2)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.091E+007  hours   (2.538E+006 days)
    Half-Life from Model Lake : 6.644E+008  hours   (2.769E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.00469         5.19         1000       
   Water     4.93            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.617           3.89e+004    0          
     Persistence Time: 7.15e+003 hr

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