ChemSpider 2D Image | (5alpha,17beta)-3-Oxoandrostan-17-yl cyclohexanecarboxylate | C26H40O3

(5α,17β)-3-Oxoandrostan-17-yl cyclohexanecarboxylate

  • Molecular FormulaC26H40O3
  • Average mass400.594 Da
  • Monoisotopic mass400.297760 Da
  • ChemSpider ID199762

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5α,17β)-3-Oxoandrostan-17-yl cyclohexanecarboxylate [ACD/IUPAC Name]
(5α,17β)-3-Oxoandrostan-17-yl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
17β-Hydroxy-5α-androstan-3-one cyclohexanecarboxylate
5α-Androstan-3-one, 17β-hydroxy-, cyclohexanecarboxylate
Cyclohexanecarboxylate de (5α,17β)-3-oxoandrostan-17-yle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, (5α,17β)-3-oxoandrostan-17-yl ester [ACD/Index Name]
(5S,8R,9S,10S,13S,14S,17S)-10,13-DIMETHYL-3-OXO-1,2,4,5,6,7,8,9,11,12 ,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL] CYCLOHEXANE CARBOXYLATE
17β-hydroxyandrostan-3-one-17-hexahydrobenzoate
20592-38-5 [RN]

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

C15283 [DBID]
NSC23163 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 499.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 212.7±26.8 °C
Index of Refraction: 1.537
Molar Refractivity: 114.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11397.46
ACD/KOC (pH 5.5): 27890.24
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11397.46
ACD/KOC (pH 7.4): 27890.24
Polar Surface Area: 43 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 365.1±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-009  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  0.01167
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-007  atm-m3/mole
   Group Method:   3.22E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.697E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -4.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3700
   Biowin2 (Non-Linear Model)     :   0.0759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0074  (months      )
   Biowin4 (Primary Survey Model) :   3.1696  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4687
   Biowin6 (MITI Non-Linear Model):   0.0841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6550
 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):  3.92E-005 Pa (2.94E-007 mm Hg)
  Log Koa (Koawin est  ): 10.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0765 
       Octanol/air (Koa) model:  0.0174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.734 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.582 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9569 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.797 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.923E+005
      Log Koc:  5.466 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.043E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.429  years  
  Kb Half-Life at pH 7:      24.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.182 (BCF = 1.522e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.639E+005  hours   (1.516E+004 days)
    Half-Life from Model Lake :  3.97E+006  hours   (1.654E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.0208          5.58         1000       
   Water     1.92            1.44e+003    1000       
   Soil      41.7            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 5.05e+003 hr

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