ChemSpider 2D Image | 15-oxaestrone | C17H20O3

15-oxaestrone

  • Molecular FormulaC17H20O3
  • Average mass272.339 Da
  • Monoisotopic mass272.141235 Da
  • ChemSpider ID19994630

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,3bR,9bS,11aS)-7-Hydroxy-11a-methyl-3a,3b,4,5,9b,10,11,11a-octahydrophenanthro[1,2-b]furan-1(2H)-on [German] [ACD/IUPAC Name]
(3aS,3bR,9bS,11aS)-7-Hydroxy-11a-methyl-3a,3b,4,5,9b,10,11,11a-octahydrophenanthro[1,2-b]furan-1(2H)-one [ACD/IUPAC Name]
(3aS,3bR,9bS,11aS)-7-Hydroxy-11a-méthyl-3a,3b,4,5,9b,10,11,11a-octahydrophénanthro[1,2-b]furan-1(2H)-one [French] [ACD/IUPAC Name]
15-Oxaestra-1,3,5(10)-trien-17-one, 3-hydroxy-
15-oxaestrone
3-Hydroxy-15-oxaestra-1,3,5(10)-trien-17-one
40715-31-9 [RN]
Phenanthro[1,2-b]furan-1(2H)-one, 3a,3b,4,5,9b,10,11,11a-octahydro-7-hydroxy-11a-methyl-, (3aS,3bR,9bS,11aS)- [ACD/Index Name]

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

ZG2D512UNJ [DBID]
UNII:ZG2D512UNJ [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 461.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 171.9±22.2 °C
Index of Refraction: 1.587
Molar Refractivity: 75.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.90
ACD/KOC (pH 5.5): 521.53
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.83
ACD/KOC (pH 7.4): 520.71
Polar Surface Area: 47 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 223.2±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-007  (Modified Grain method)
    Subcooled liquid VP: 2.37E-006 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):  469.2
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  808.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.943E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -9.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3186
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1720  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2164
   Biowin6 (MITI Non-Linear Model):   0.0746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0367
 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):  0.000316 Pa (2.37E-006 mm Hg)
  Log Koa (Koawin est  ): 11.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00949 
       Octanol/air (Koa) model:  0.114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.255 
       Mackay model           :  0.432 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.3921 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1630
      Log Koc:  3.212 

 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 = 1.245 (BCF = 17.58)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.398E+007  hours   (2.249E+006 days)
    Half-Life from Model Lake : 5.889E+008  hours   (2.454E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.000209        1.66         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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