ChemSpider 2D Image | (3beta,5alpha,17alpha)-17-Cyano-17-hydroxyandrostan-3-yl acetate | C22H33NO3

(3β,5α,17α)-17-Cyano-17-hydroxyandrostan-3-yl acetate

  • Molecular FormulaC22H33NO3
  • Average mass359.502 Da
  • Monoisotopic mass359.246033 Da
  • ChemSpider ID17460022
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3β,5α,17α)-17-Cyan-17-hydroxyandrostan-3-yl-acetat [German] [ACD/IUPAC Name]
(3β,5α,17α)-17-Cyano-17-hydroxyandrostan-3-yl acetate [ACD/IUPAC Name]
Acétate de (3β,5α,17α)-17-cyano-17-hydroxyandrostan-3-yle [French] [ACD/IUPAC Name]
Androstane-17-carbonitrile, 3-(acetyloxy)-17-hydroxy-, (3β,5α,17α)- [ACD/Index Name]
(3S,5S,8R,9S,10S,13S,14S,17R)-17-cyano-17-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate
[(3S,5S,8R,9S,10S,13S,14S,17R)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
95403-55-7 [RN]
Acetic acid (3S,5S,8R,9S,10S,13S,14S,17R)-17-cyano-17-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester
C22H33NO3

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 485.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.5±6.0 kJ/mol
Flash Point: 247.3±21.8 °C
Index of Refraction: 1.545
Molar Refractivity: 99.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 700.10
ACD/KOC (pH 5.5): 3785.88
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 699.99
ACD/KOC (pH 7.4): 3785.29
Polar Surface Area: 70 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 313.1±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-010  (Modified Grain method)
    Subcooled liquid VP: 8E-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):  0.6627
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -5.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5058
   Biowin2 (Non-Linear Model)     :   0.8112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8262  (months      )
   Biowin4 (Primary Survey Model) :   3.0325  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5018
   Biowin6 (MITI Non-Linear Model):   0.0805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1163
 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):  1.07E-006 Pa (8E-009 mm Hg)
  Log Koa (Koawin est  ): 9.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81 
       Octanol/air (Koa) model:  0.00103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.0758 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9431 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (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 :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.589 (BCF = 388.4)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.019E+004  hours   (424.4 days)
    Half-Life from Model Lake : 1.113E+005  hours   (4637 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.13            8.04         1000       
   Water     11.1            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  6.39            1.3e+004     0          
     Persistence Time: 2.03e+003 hr




                    

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