ChemSpider 2D Image | (2S,4aR,6aS,6bS,10aR,11aS,11bS,13S,13aS)-6b-Acetyl-13a-hydroxy-4a,6a,13-trimethylicosahydro-1H-indeno[2,1-a]phenanthren-2-yl acetate | C28H44O4

(2S,4aR,6aS,6bS,10aR,11aS,11bS,13S,13aS)-6b-Acetyl-13a-hydroxy-4a,6a,13-trimethylicosahydro-1H-indeno[2,1-a]phenanthren-2-yl acetate

  • Molecular FormulaC28H44O4
  • Average mass444.647 Da
  • Monoisotopic mass444.323975 Da
  • ChemSpider ID17467149
  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2S,4aR,6aS,6bS,10aR,11aS,11bS,13S,13aS)-6b-Acetyl-13a-hydroxy-4a,6a,13-trimethylicosahydro-1H-indeno[2,1-a]phenanthren-2-yl acetate [ACD/IUPAC Name]
(2S,4aR,6aS,6bS,10aR,11aS,11bS,13S,13aS)-6b-Acetyl-13a-hydroxy-4a,6a,13-trimethylicosahydro-1H-indeno[2,1-a]phenanthren-2-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,4aR,6aS,6bS,10aR,11aS,11bS,13S,13aS)-6b-acétyl-13a-hydroxy-4a,6a,13-triméthylicosahydro-1H-indéno[2,1-a]phénanthrén-2-yle [French] [ACD/IUPAC Name]
Ethanone, 1-[(2S,4aR,6aS,6bS,10aR,11aS,11bS,13S,13aS)-2-(acetyloxy)eicosahydro-13a-hydroxy-4a,6a,13-trimethyl-6bH-indeno[2,1-a]phenanthren-6b-yl]- [ACD/Index Name]
1047638-11-8 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 524.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±6.0 kJ/mol
    Flash Point: 163.7±18.1 °C
    Index of Refraction: 1.544
    Molar Refractivity: 124.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 5.58
    ACD/BCF (pH 5.5): 10208.21
    ACD/KOC (pH 5.5): 25774.80
    ACD/LogD (pH 7.4): 5.58
    ACD/BCF (pH 7.4): 10208.21
    ACD/KOC (pH 7.4): 25774.80
    Polar Surface Area: 64 Å2
    Polarizability: 49.5±0.5 10-24cm3
    Surface Tension: 45.1±5.0 dyne/cm
    Molar Volume: 395.4±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):  485.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  205.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.38E-012  (Modified Grain method)
        Subcooled liquid VP: 5.23E-010 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):  0.3076
           log Kow used: 4.95 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.1204 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.86E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.214E-011 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.95  (KowWin est)
      Log Kaw used:  -8.702  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.652
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0189
       Biowin2 (Non-Linear Model)     :   0.0014
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.4858  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7992  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4149
       Biowin6 (MITI Non-Linear Model):   0.0289
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.2022
     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):  6.97E-008 Pa (5.23E-010 mm Hg)
      Log Koa (Koawin est  ): 13.652
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  43 
           Octanol/air (Koa) model:  11 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.999 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  52.4607 E-12 cm3/molecule-sec
          Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.447 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  3.309E+004
          Log Koc:  4.520 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
      Kb Half-Life at pH 8:     266.184  days   
      Kb Half-Life at pH 7:       7.288  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.113 (BCF = 1297)
           log Kow used: 4.95 (estimated)
     Volatilization from Water:
        Henry LC:  4.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.54E+007  hours   (1.058E+006 days)
        Half-Life from Model Lake : 2.771E+008  hours   (1.155E+007 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       0.0253          4.89         1000       
       Water     4.01            4.32e+003    1000       
       Soil      78.5            8.64e+003    1000       
       Sediment  17.4            3.89e+004    0          
         Persistence Time: 6.47e+003 hr

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