ChemSpider 2D Image | (3beta,5alpha,17beta)-3-Hydroxyandrostan-17-yl acetate | C21H34O3

(3β,5α,17β)-3-Hydroxyandrostan-17-yl acetate

  • Molecular FormulaC21H34O3
  • Average mass334.493 Da
  • Monoisotopic mass334.250793 Da
  • ChemSpider ID8512459

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β,5α,17β)-3-Hydroxyandrostan-17-yl acetate [ACD/IUPAC Name]
(3β,5α,17β)-3-Hydroxyandrostan-17-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (3β,5α,17β)-3-hydroxyandrostan-17-yle [French] [ACD/IUPAC Name]
Androstane-3,17-diol, 17-acetate, (3β,5α,17β)- [ACD/Index Name]
10437-36-2 [RN]
5α-androstane-3-β,17β-diol 17-acetate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 426.8±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±6.0 kJ/mol
Flash Point: 164.4±14.0 °C
Index of Refraction: 1.534
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1952.52
ACD/KOC (pH 5.5): 7888.69
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1952.52
ACD/KOC (pH 7.4): 7888.69
Polar Surface Area: 47 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 303.5±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-008  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  3.031
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.803 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-008  atm-m3/mole
   Group Method:   9.30E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.496E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -5.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5533
   Biowin2 (Non-Linear Model)     :   0.5024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3359  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6105
   Biowin6 (MITI Non-Linear Model):   0.1866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6099
 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):  2.57E-005 Pa (1.93E-007 mm Hg)
  Log Koa (Koawin est  ): 10.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.00575 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.808 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  0.315 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6355 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6706
      Log Koc:  3.826 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.829 (BCF = 674)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.151E+006  hours   (4.798E+004 days)
    Half-Life from Model Lake : 1.256E+007  hours   (5.234E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.0314          6.64         1000       
   Water     10.4            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  9.39            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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