ChemSpider 2D Image | (3beta,17alpha)-17-Hydroxypregn-5-en-20-yn-3-yl 3-cyclohexylpropanoate | C30H44O3

(3β,17α)-17-Hydroxypregn-5-en-20-yn-3-yl 3-cyclohexylpropanoate

  • Molecular FormulaC30H44O3
  • Average mass452.669 Da
  • Monoisotopic mass452.329041 Da
  • ChemSpider ID197507

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β,17α)-17-Hydroxypregn-5-en-20-in-3-yl-3-cyclohexylpropanoat [German] [ACD/IUPAC Name]
(3β,17α)-17-Hydroxypregn-5-en-20-yn-3-yl 3-cyclohexylpropanoate [ACD/IUPAC Name]
3-Cyclohexylpropanoate de (3β,17α)-17-hydroxyprégn-5-én-20-yn-3-yle [French] [ACD/IUPAC Name]
Androst-5-ene-3β,17β-diol, 17α-ethynyl-, 3-cyclohexanepropionate
Cyclohexanepropanoic acid, (3β,17α)-17-hydroxypregn-5-en-20-yn-3-yl ester [ACD/Index Name]
17α-Pregn-5-en-20-yne-3β,17-diol, 3-cyclohexane-propionate
Ethandrostate

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

NSC18216 [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: 547.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.0±6.0 kJ/mol
Flash Point: 204.6±22.9 °C
Index of Refraction: 1.558
Molar Refractivity: 131.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.33
ACD/LogD (pH 5.5): 7.44
ACD/BCF (pH 5.5): 264525.03
ACD/KOC (pH 5.5): 264835.38
ACD/LogD (pH 7.4): 7.44
ACD/BCF (pH 7.4): 264524.44
ACD/KOC (pH 7.4): 264834.81
Polar Surface Area: 47 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 407.9±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) =  7.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-012  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.0007956
       log Kow used: 7.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0091597 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.984E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.92  (KowWin est)
  Log Kaw used:  -5.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1544
   Biowin2 (Non-Linear Model)     :   0.0109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7026  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9633  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3365
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5384
 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):  1.69E-008 Pa (1.27E-010 mm Hg)
  Log Koa (Koawin est  ): 13.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  177 
       Octanol/air (Koa) model:  17.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.6938 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.396749 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.718 Hrs
   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    :  1.55E+006
      Log Koc:  6.190 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-002  L/mol-sec
  Kb Half-Life at pH 8:     246.878  days   
  Kb Half-Life at pH 7:       6.759  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.547 (BCF = 3520)
       log Kow used: 7.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.326E+004  hours   (1802 days)
    Half-Life from Model Lake : 4.721E+005  hours   (1.967E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00528         1.27         1000       
   Water     0.752           4.32e+003    1000       
   Soil      40.2            8.64e+003    1000       
   Sediment  59              3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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