ChemSpider 2D Image | 17beta-Hydroxy-17-methyl-3-oxospiro(androst-5-ene-4,1'-cyclopropane)-2alpha-carbonitrile | C23H31NO2

17β-Hydroxy-17-methyl-3-oxospiro(androst-5-ene-4,1'-cyclopropane)-2α-carbonitrile

  • Molecular FormulaC23H31NO2
  • Average mass353.498 Da
  • Monoisotopic mass353.235474 Da
  • ChemSpider ID149350
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2S,8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13,17-trimethyl-3-oxo-1,2,3,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrospiro[cyclopenta[a]phenanthrene-4,1'-cyclopropane]-2-carbonitrile [ACD/IUPAC Name]
17β-Hydroxy-17-methyl-3-oxospiro(androst-5-ene-4,1'-cyclopropane)-2α-carbonitrile
Spiro(androst-5-ene-4,1'-cyclopropane)-2-carbonitrile, 17-hydroxy-17-methyl-3-oxo-, (2α,17β)-
Spiro[4H-cyclopenta[a]phenanthrene-4,1'-cyclopropane]-2-carbonitrile, 1,2,3,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-17-hydroxy-10,13,17-trimethyl-3-oxo-, (2S,8R,9S,10R,13S,14S,17S)- [ACD/Index Name]
17-hydroxy-17-methyl-3-oxospiro(androst-5-ene-4,1'-cyclopropane)-2-carbonitrile
50303-11-2 [RN]
U30870

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

U 30870 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 526.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.1±6.0 kJ/mol
Flash Point: 272.0±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 99.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 61 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 297.4±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-011  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  5.154
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.34 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.655E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -9.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1574
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4646  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6365  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3353
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0073
 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):  3.33E-007 Pa (2.5E-009 mm Hg)
  Log Koa (Koawin est  ): 13.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9 
       Octanol/air (Koa) model:  3.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.0948 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.166 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  4154
      Log Koc:  3.618 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.819 (BCF = 65.9)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.89E+008  hours   (1.621E+007 days)
    Half-Life from Model Lake : 4.243E+009  hours   (1.768E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.00223         2.13         1000       
   Water     5.75            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.331           3.89e+004    0          
     Persistence Time: 6.68e+003 hr




                    

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