ChemSpider 2D Image | (4alpha,5alpha,8xi,9xi,14xi)-3-Hydroxy-17-oxo-4,5-epoxyandrost-2-ene-2-carbonitrile | C20H25NO3

(4α,5α,8ξ,9ξ,14ξ)-3-Hydroxy-17-oxo-4,5-epoxyandrost-2-ene-2-carbonitrile

  • Molecular FormulaC20H25NO3
  • Average mass327.417 Da
  • Monoisotopic mass327.183441 Da
  • ChemSpider ID8172138
  • defined stereocentres - 4 of 7 defined stereocentres


More details:






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

(4α,5α,8ξ,9ξ,14ξ)-3-Hydroxy-17-oxo-4,5-epoxyandrost-2-en-2-carbonitril [German] [ACD/IUPAC Name]
(4α,5α,8ξ,9ξ,14ξ)-3-Hydroxy-17-oxo-4,5-epoxyandrost-2-ene-2-carbonitrile [ACD/IUPAC Name]
(4α,5α,8ξ,9ξ,14ξ)-3-Hydroxy-17-oxo-4,5-époxyandrost-2-ène-2-carbonitrile [French] [ACD/IUPAC Name]
Androst-2-ene-2-carbonitrile, 4,5-epoxy-3-hydroxy-17-oxo-, (4α,5α,8ξ,9ξ,14ξ)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 497.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.1±6.0 kJ/mol
Flash Point: 254.4±28.7 °C
Index of Refraction: 1.601
Molar Refractivity: 87.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.41
ACD/KOC (pH 5.5): 534.23
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 42.66
ACD/KOC (pH 7.4): 501.80
Polar Surface Area: 74 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 254.4±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-011  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  526.6
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  861.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.184E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -11.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1651
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8857  (months      )
   Biowin4 (Primary Survey Model) :   2.9473  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4816
   Biowin6 (MITI Non-Linear Model):   0.0699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5244
 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):  2.35E-007 Pa (1.76E-009 mm Hg)
  Log Koa (Koawin est  ): 12.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.8 
       Octanol/air (Koa) model:  0.619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7071 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.582 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.369687 E-17 cm3/molecule-sec
      Half-Life =     3.100 Days (at 7E11 mol/cm3)
      Half-Life =     74.398 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.49
      Log Koc:  1.916 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  6.495E+012  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.523E+012  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.000  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.000  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.148 (BCF = 1.407)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.684E+009  hours   (3.618E+008 days)
    Half-Life from Model Lake : 9.473E+010  hours   (3.947E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000835        4.83         1000       
   Water     41.9            1.44e+003    1000       
   Soil      58              2.88e+003    1000       
   Sediment  0.0919          1.3e+004     0          
     Persistence Time: 1.31e+003 hr




                    

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