ChemSpider 2D Image | Epostane | C22H31NO3

Epostane

  • Molecular FormulaC22H31NO3
  • Average mass357.486 Da
  • Monoisotopic mass357.230408 Da
  • ChemSpider ID5292942
  • defined stereocentres - 8 of 8 defined stereocentres


More details:



Featured data source



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

(4a,5a,17b)-4,5-Epoxy-3,17-dihydroxy-4,17-dimethylandrost-2-ene-2-carbonitrile
(4α,5α,17β)-3,17-Dihydroxy-4,17-dimethyl-4,5-epoxyandrost-2-en-2-carbonitril [German] [ACD/IUPAC Name]
(4α,5α,17β)-3,17-Dihydroxy-4,17-dimethyl-4,5-epoxyandrost-2-ene-2-carbonitrile [ACD/IUPAC Name]
(4α,5α,17β)-3,17-Dihydroxy-4,17-diméthyl-4,5-époxyandrost-2-ène-2-carbonitrile [French] [ACD/IUPAC Name]
4α,5-Epoxy-3,17β-dihydroxy-4,17-dimethyl-5α-androst-2-ene-2-carbonitrile
Androst-2-ene-2-carbonitrile, 4,5-epoxy-3,17-dihydroxy-4,17-dimethyl-, (4α,5α,17β)- [ACD/Index Name]
épostane [French] [INN]
epostano [Spanish] [INN]
epostanum [Latin] [INN]
More...

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

WIN 32729 [DBID]
Win-32729 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 495.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 87.8±6.0 kJ/mol
Flash Point: 253.2±28.7 °C
Index of Refraction: 1.597
Molar Refractivity: 97.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 439.44
ACD/KOC (pH 5.5): 2712.01
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 413.37
ACD/KOC (pH 7.4): 2551.14
Polar Surface Area: 77 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 287.4±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-012  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  9.602
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  177.53 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 :   2.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.111E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -9.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2239
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4175  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6193  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3980
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9996
 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):  4.24E-008 Pa (3.18E-010 mm Hg)
  Log Koa (Koawin est  ): 12.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  70.8 
       Octanol/air (Koa) model:  0.248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8451 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.067 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   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    :  102.9
      Log Koc:  2.012 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  7.021E+015  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.646E+015  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 = 1.553 (BCF = 35.77)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.374E+007  hours   (2.239E+006 days)
    Half-Life from Model Lake : 5.862E+008  hours   (2.443E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.0409          6.06         1000       
   Water     9.04            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  0.213           3.89e+004    0          
     Persistence Time: 4.37e+003 hr




                    

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