ChemSpider 2D Image | (3aS,3bR,10bS,12aS)-12a-Methyl-2,3,3a,3b,4,5,10b,11,12,12a-decahydro-1H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-1-one | C19H22O3

(3aS,3bR,10bS,12aS)-12a-Methyl-2,3,3a,3b,4,5,10b,11,12,12a-decahydro-1H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-1-one

  • Molecular FormulaC19H22O3
  • Average mass298.376 Da
  • Monoisotopic mass298.156891 Da
  • ChemSpider ID166116

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,3bR,10bS,12aS)-12a-Methyl-2,3,3a,3b,4,5,10b,11,12,12a-decahydro-1H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-1-on [German] [ACD/IUPAC Name]
(3aS,3bR,10bS,12aS)-12a-Methyl-2,3,3a,3b,4,5,10b,11,12,12a-decahydro-1H-cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-1-one [ACD/IUPAC Name]
(3aS,3bR,10bS,12aS)-12a-Méthyl-2,3,3a,3b,4,5,10b,11,12,12a-décahydro-1H-cyclopenta[7,8]phénanthro[2,3-d][1,3]dioxol-1-one [French] [ACD/IUPAC Name]
1H-Cyclopenta[7,8]phenanthro[2,3-d][1,3]dioxol-1-one, 2,3,3a,3b,4,5,10b,11,12,12a-decahydro-12a-methyl-, (3aS,3bR,10bS,12aS)- [ACD/Index Name]
2-Hydroxyestrone 2,3-methylene ether
53573-94-7 [RN]
Estra-1,3,5(10)-trien-17-one, 2,3-(methylenebis(oxy))-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 208.0±15.1 °C
Index of Refraction: 1.587
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 330.67
ACD/KOC (pH 5.5): 2213.05
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 330.67
ACD/KOC (pH 7.4): 2213.05
Polar Surface Area: 36 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 244.9±3.0 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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.7E-007  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  621.9
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  321.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.144E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -6.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3218
   Biowin2 (Non-Linear Model)     :   0.0309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0865  (months      )
   Biowin4 (Primary Survey Model) :   3.1704  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2981
   Biowin6 (MITI Non-Linear Model):   0.1080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0840
 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):  0.00208 Pa (1.56E-005 mm Hg)
  Log Koa (Koawin est  ): 8.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00144 
       Octanol/air (Koa) model:  5.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0495 
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.00474 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4633 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0765 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1142
      Log Koc:  3.058 

 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 = 0.471 (BCF = 2.959)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.033E+005  hours   (1.264E+004 days)
    Half-Life from Model Lake : 3.309E+006  hours   (1.379E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.0301          9.02         1000       
   Water     34.7            1.44e+003    1000       
   Soil      65.2            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.44e+003 hr

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