ChemSpider 2D Image | (17alpha)-17-Cyano-17-hydroxyandrost-5-en-3-yl acetate | C22H31NO3

(17α)-17-Cyano-17-hydroxyandrost-5-en-3-yl acetate

  • Molecular FormulaC22H31NO3
  • Average mass357.486 Da
  • Monoisotopic mass357.230408 Da
  • ChemSpider ID17468208

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(17α)-17-Cyan-17-hydroxyandrost-5-en-3-yl-acetat [German] [ACD/IUPAC Name]
(17α)-17-Cyano-17-hydroxyandrost-5-en-3-yl acetate [ACD/IUPAC Name]
Acétate de (17α)-17-cyano-17-hydroxyandrost-5-én-3-yle [French] [ACD/IUPAC Name]
Androst-5-ene-17-carbonitrile, 3-(acetyloxy)-17-hydroxy-, (17α)- [ACD/Index Name]
(8R,9S,10R,13S,14S,17R)-17-cyano-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
[(8R,9S,10R,13S,14S,17R)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
1259370-28-9 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 496.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±6.0 kJ/mol
    Flash Point: 254.0±28.7 °C
    Index of Refraction: 1.559
    Molar Refractivity: 98.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 501.69
    ACD/KOC (pH 5.5): 2982.47
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 501.61
    ACD/KOC (pH 7.4): 2981.98
    Polar Surface Area: 70 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 49.3±5.0 dyne/cm
    Molar Volume: 305.7±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 6.12E-009 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):  0.8062
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.827E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -5.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5067
   Biowin2 (Non-Linear Model)     :   0.8155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8306  (months      )
   Biowin4 (Primary Survey Model) :   3.0354  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4818
   Biowin6 (MITI Non-Linear Model):   0.0790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1093
 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):  8.16E-007 Pa (6.12E-009 mm Hg)
  Log Koa (Koawin est  ): 9.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68 
       Octanol/air (Koa) model:  0.000822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.0617 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.2915 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.133 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3779
      Log Koc:  3.577 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.524 (BCF = 333.9)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9798  hours   (408.3 days)
    Half-Life from Model Lake : 1.071E+005  hours   (4460 days)

 Removal In Wastewater Treatment:
    Total removal:              39.42  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.0354          1.41         1000       
   Water     12.6            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  5.97            1.3e+004     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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