ChemSpider 2D Image | (5alpha,8xi,9xi,14xi)-3-Acetoxyandrostan-17-yl benzoate | C28H38O4

(5α,8ξ,9ξ,14ξ)-3-Acetoxyandrostan-17-yl benzoate

  • Molecular FormulaC28H38O4
  • Average mass438.599 Da
  • Monoisotopic mass438.277008 Da
  • ChemSpider ID12547616

  • defined stereocentres - 3 of 8 defined stereocentres

More details:

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

(5α,8ξ,9ξ,14ξ)-3-Acetoxyandrostan-17-yl benzoate [ACD/IUPAC Name]
(5α,8ξ,9ξ,14ξ)-3-Acetoxyandrostan-17-yl-benzoat [German] [ACD/IUPAC Name]
Androstane-3,17-diol, 3-acetate 17-benzoate, (5α,8ξ,9ξ,14ξ)- [ACD/Index Name]
Benzoate de (5α,8ξ,9ξ,14ξ)-3-acétoxyandrostan-17-yle [French] [ACD/IUPAC Name]
(2S,7S,15S)-2,15-dimethyl-14-phenylcarbonyloxytetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-5-yl acetate
(5S,10S,13S)-3-acetoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl benzoate
Benzoic acid (5S,10S,13S)-3-acetoxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl ester
Benzoic acid 3-acetoxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 517.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 250.7±21.0 °C
Index of Refraction: 1.559
Molar Refractivity: 124.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.14
ACD/LogD (pH 5.5): 6.83
ACD/BCF (pH 5.5): 91708.58
ACD/KOC (pH 5.5): 124071.57
ACD/LogD (pH 7.4): 6.83
ACD/BCF (pH 7.4): 91708.58
ACD/KOC (pH 7.4): 124071.57
Polar Surface Area: 53 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 384.0±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) =  7.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-009  (Modified Grain method)
    Subcooled liquid VP: 2.1E-007 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):  0.001699
       log Kow used: 7.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017711 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-007  atm-m3/mole
   Group Method:   4.66E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.188E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.04  (KowWin est)
  Log Kaw used:  -4.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6473
   Biowin2 (Non-Linear Model)     :   0.9642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1081  (months      )
   Biowin4 (Primary Survey Model) :   3.3709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5245
   Biowin6 (MITI Non-Linear Model):   0.0805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8298
 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):  2.8E-005 Pa (2.1E-007 mm Hg)
  Log Koa (Koawin est  ): 11.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.795 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6964 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.845 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.399E+006
      Log Koc:  6.146 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.997E-002  L/mol-sec
  Kb Half-Life at pH 8:     133.766  days   
  Kb Half-Life at pH 7:       3.662  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.751 (BCF = 5.634e+004)
       log Kow used: 7.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.631E+005  hours   (1.096E+004 days)
    Half-Life from Model Lake : 2.871E+006  hours   (1.196E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.0286          7.4          1000       
   Water     1.4             1.44e+003    1000       
   Soil      37.9            2.88e+003    1000       
   Sediment  60.7            1.3e+004     0          
     Persistence Time: 5.38e+003 hr

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