ChemSpider 2D Image | (8R,10R,13S,17S)-3-Methoxy-10,13-dimethyl-1,2,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,2'-oxirane] | C21H30O2

(8R,10R,13S,17S)-3-Methoxy-10,13-dimethyl-1,2,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,2'-oxirane]

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID17460021

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

(8R,10R,13S,17S)-3-Methoxy-10,13-dimethyl-1,2,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,2'-oxirane] [ACD/IUPAC Name]
Spiro[17H-cyclopenta[a]phenanthrene-17,2'-oxirane], 1,2,7,8,9,10,11,12,13,14,15,16-dodecahydro-3-methoxy-10,13-dimethyl-, (8R,10R,13S,17S)- [ACD/Index Name]
(2'S,8R,10R,13S)-3-methoxy-10,13-dimethyl-1,2,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,2'-oxirane]
(8R,10R,13S,17S)-3-methoxy-10,13-dimethylspiro[1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxirane]
MFCD06738109 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 452.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 170.2±28.3 °C
    Index of Refraction: 1.566
    Molar Refractivity: 91.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1130.66
    ACD/KOC (pH 5.5): 5335.48
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1130.66
    ACD/KOC (pH 7.4): 5335.48
    Polar Surface Area: 22 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 41.6±5.0 dyne/cm
    Molar Volume: 281.5±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000118 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):  1.068
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.619E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -2.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6487
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8505  (months      )
   Biowin4 (Primary Survey Model) :   2.9142  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1911
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9086
 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):  0.0157 Pa (0.000118 mm Hg)
  Log Koa (Koawin est  ): 7.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  5.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00684 
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.000426 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 359.1081 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.445 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.112503 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.644 Min
   Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9041
      Log Koc:  3.956 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.188E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.682  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.885 (BCF = 766.6)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.97  hours
    Half-Life from Model Lake :      388.4  hours   (16.18 days)

 Removal In Wastewater Treatment:
    Total removal:              64.60  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.15  percent
    Total to Air:                0.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00429         0.131        1000       
   Water     9.34            1.44e+003    1000       
   Soil      77.3            2.88e+003    1000       
   Sediment  13.3            1.3e+004     0          
     Persistence Time: 1.78e+003 hr

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