ChemSpider 2D Image | (2alpha,3alpha,5alpha,16alpha,17alpha)-2,3:16,17-Diepoxyandrostan-17-yl acetate | C21H30O4

(2α,3α,5α,16α,17α)-2,3:16,17-Diepoxyandrostan-17-yl acetate

  • Molecular FormulaC21H30O4
  • Average mass346.461 Da
  • Monoisotopic mass346.214417 Da
  • ChemSpider ID10050396
  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,2S,4R,6S,8S,11R,12S,14R,16R,17S)-2,17-dimethyl-5,15-dioxahexacyclo[²,?.0?,?.0¹²,¹?.0¹?,¹?]nonadecan-16-yl acetate
(2α,3α,5α,16α,17α)-2,3:16,17-Diepoxyandrostan-17-yl acetate [ACD/IUPAC Name]
(2α,3α,5α,16α,17α)-2,3:16,17-Diepoxyandrostan-17-yl-acetat [German] [ACD/IUPAC Name]
50588-22-2 [RN]
Acétate de (2α,3α,5α,16α,17α)-2,3:16,17-diépoxyandrostan-17-yle [French] [ACD/IUPAC Name]
Androstan-17-ol, 2,3:16,17-diepoxy-, acetate, (2α,3α,5α,16α,17α)- [ACD/Index Name]
(1S,2S,6S,8S,12S,17S,4R,11R,14R,16R)-2,17-dimethyl-5,15-dioxahexacyclo[<2,8>.0<4,6>.0<12,17>.0<14,16>]nonadec-16-yl acetate
(2A,3A,5A,16A,17β)-2,3:16,17-DIEPOXY-ANDROSTAN-17-OL, ACETATE

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

ZINC04081279 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 428.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 185.9±28.8 °C
    Index of Refraction: 1.569
    Molar Refractivity: 92.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 197.28
    ACD/KOC (pH 5.5): 1529.07
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 197.28
    ACD/KOC (pH 7.4): 1529.07
    Polar Surface Area: 51 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 46.3±5.0 dyne/cm
    Molar Volume: 281.7±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) =  3.83
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  382.75  (Adapted Stein & Brown method)
        Melting Pt (deg C):  149.38  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.18E-006  (Modified Grain method)
        Subcooled liquid VP: 2.17E-005 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):  3.49
           log Kow used: 3.83 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  19.734 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.19E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.541E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.83  (KowWin est)
      Log Kaw used:  -6.673  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.503
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.4897
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9200  (months      )
       Biowin4 (Primary Survey Model) :   3.0970  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4573
       Biowin6 (MITI Non-Linear Model):   0.0377
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3119
     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):  0.00289 Pa (2.17E-005 mm Hg)
      Log Koa (Koawin est  ): 10.503
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00104 
           Octanol/air (Koa) model:  0.00782 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0361 
           Mackay model           :  0.0766 
           Octanol/air (Koa) model:  0.385 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  24.2683 E-12 cm3/molecule-sec
          Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.289 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0563 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1255
          Log Koc:  3.099 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.610E-002  L/mol-sec
      Kb Half-Life at pH 8:     174.013  days   
      Kb Half-Life at pH 7:       4.764  years  
      Total Ka (acid-catalyzed) at 25 deg C :  4.303E-001  L/mol-sec
      Ka Half-Life at pH 7:     186.413  days   
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.249 (BCF = 177.3)
           log Kow used: 3.83 (estimated)
     Volatilization from Water:
        Henry LC:  5.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:   2.1E+005  hours   (8749 days)
        Half-Life from Model Lake : 2.291E+006  hours   (9.545E+004 days)
     Removal In Wastewater Treatment:
        Total removal:              22.95  percent
        Total biodegradation:        0.26  percent
        Total sludge adsorption:    22.69  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       0.0231          10.6         1000       
       Water     9.15            1.44e+003    1000       
       Soil      89              2.88e+003    1000       
       Sediment  1.8             1.3e+004     0          
         Persistence Time: 2.71e+003 hr

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