ChemSpider 2D Image | (1R)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-Dimethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-oxiran]-17-yl]ethanol | C22H36O2

(1R)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-Dimethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-oxiran]-17-yl]ethanol

  • Molecular FormulaC22H36O2
  • Average mass332.520 Da
  • Monoisotopic mass332.271515 Da
  • ChemSpider ID111946

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-Dimethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-oxiran]-17-yl]ethanol [ACD/IUPAC Name]
Spiro[3H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-methanol, hexadecahydro-α,10,13-trimethyl-, (αR,3S,5S,8R,9S,10S,13S,14S,17S)- [ACD/Index Name]
3-Spirooxiranylpregnan-20-ol
3-SPOPO
3β-Spiro-oxiranyl-5α-pregnan-20β-ol
96087-24-0 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 440.1±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±6.0 kJ/mol
Flash Point: 181.3±15.5 °C
Index of Refraction: 1.549
Molar Refractivity: 96.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1286.97
ACD/KOC (pH 5.5): 5853.68
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1286.97
ACD/KOC (pH 7.4): 5853.68
Polar Surface Area: 33 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 304.4±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-008  (Modified Grain method)
    Subcooled liquid VP: 3.46E-007 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):  1.279
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-008  atm-m3/mole
   Group Method:   6.74E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.013E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -5.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1512
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9793  (months      )
   Biowin4 (Primary Survey Model) :   3.0274  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2984
   Biowin6 (MITI Non-Linear Model):   0.0354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6985
 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):  4.61E-005 Pa (3.46E-007 mm Hg)
  Log Koa (Koawin est  ): 10.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.065 
       Octanol/air (Koa) model:  0.0137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.701 
       Mackay model           :  0.839 
       Octanol/air (Koa) model:  0.523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7592 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.77 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7778
      Log Koc:  3.891 

 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 = 3.177 (BCF = 1504)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.224E+004  hours   (926.9 days)
    Half-Life from Model Lake : 2.428E+005  hours   (1.012E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.0831          6.15         1000       
   Water     7.84            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  26.1            1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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