ChemSpider 2D Image | (8R,9S,10S,13S,14S)-10,13-Dimethyltetradecahydrospiro[cyclopenta[a]phenanthrene-3,2'-oxiran]-17(2H)-one | C20H30O2

(8R,9S,10S,13S,14S)-10,13-Dimethyltetradecahydrospiro[cyclopenta[a]phenanthrene-3,2'-oxiran]-17(2H)-one

  • Molecular FormulaC20H30O2
  • Average mass302.451 Da
  • Monoisotopic mass302.224579 Da
  • ChemSpider ID19974866

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(8R,9S,10S,13S,14S)-10,13-Dimethyltetradecahydrospiro[cyclopenta[a]phenanthrene-3,2'-oxiran]-17(2H)-one [ACD/IUPAC Name]
Spiro[3H-cyclopenta[a]phenanthrene-3,2'-oxiran]-17(2H)-one, tetradecahydro-10,13-dimethyl-, (8R,9S,10S,13S,14S)- [ACD/Index Name]
(8R,9S,10S,13S,14S)-10,13-Dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one
spiro(androstan-3,2'-oxiran)-17-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 417.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 170.4±22.3 °C
Index of Refraction: 1.551
Molar Refractivity: 86.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 211.93
ACD/KOC (pH 5.5): 1609.50
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.93
ACD/KOC (pH 7.4): 1609.50
Polar Surface Area: 30 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 270.4±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-006  (Modified Grain method)
    Subcooled liquid VP: 9.21E-005 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):  9.713
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.782E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -4.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2888
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8633  (months      )
   Biowin4 (Primary Survey Model) :   2.9191  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3822
   Biowin6 (MITI Non-Linear Model):   0.0834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0172
 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):  0.0123 Pa (9.21E-005 mm Hg)
  Log Koa (Koawin est  ): 8.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000244 
       Octanol/air (Koa) model:  8.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00875 
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  0.007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8458 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.142 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4767
      Log Koc:  3.678 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.238E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.774  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.084 (BCF = 121.3)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3587  hours   (149.5 days)
    Half-Life from Model Lake : 3.928E+004  hours   (1637 days)

 Removal In Wastewater Treatment:
    Total removal:              16.07  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.152           6.29         1000       
   Water     13.7            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  1.59            1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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