ChemSpider 2D Image | 17?-hydroxy-4-oxa-5?-estr-1-en-3-one acetate | C19H26O4

17?-hydroxy-4-oxa-5?-estr-1-en-3-one acetate

  • Molecular FormulaC19H26O4
  • Average mass318.407 Da
  • Monoisotopic mass318.183105 Da
  • ChemSpider ID225824

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(4aR,4bS,6aS,7S,9aS,9bR,11aR)-6a-Methyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydroindeno[5,4-f]chromen-7-yl acetate [ACD/IUPAC Name]
(4aR,4bS,6aS,7S,9aS,9bR,11aR)-6a-Methyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydroindeno[5,4-f]chromen-7-yl-acetat [German] [ACD/IUPAC Name]
17?-hydroxy-4-oxa-5?-estr-1-en-3-one acetate
17976-27-1 [RN]
17β-Hydroxy-4-oxa-5α-estr-1-en-3-one acetate
Acétate de (4aR,4bS,6aS,7S,9aS,9bR,11aR)-6a-méthyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tétradécahydroindéno[5,4-f]chromén-7-yle [French] [ACD/IUPAC Name]
Cyclopenta[5,6]naphtho[2,1-b]pyran-2(4aH)-one, 7-(acetyloxy)-4b,5,6,6a,7,8,9,9a,9b,10,11,11a-dodecahydro-6a-methyl-, (4aR,4bS,6aS,7S,9aS,9bR,11aR)- [ACD/Index Name]
[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-11a-methyl-7-oxo-1,2,3,3a,3b,4,5,5a,9a,9b,10,11-dodecahydroindeno[5,4-f]chromen-1-yl] acetate
[(1S,3aS,3bR,5aR,9aR,9bS,11aS)-11a-methyl-7-oxo-1,2,3,3a,3b,4,5,5a,9a,9b,10,11-dodecahydroindeno[5,4-f]chromen-1-yl] ethanoate
17β-HYDROXY-4-OXA-5α-ESTR-1-EN-3-ONE ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNM6MC6Y2D [DBID]
C15151 [DBID]
NSC85415 [DBID]
UNII:UNM6MC6Y2D [DBID]
UNII-UNM6MC6Y2D [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: 456.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 228.3±27.1 °C
Index of Refraction: 1.546
Molar Refractivity: 85.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 160.88
ACD/KOC (pH 5.5): 1321.39
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 160.88
ACD/KOC (pH 7.4): 1321.39
Polar Surface Area: 53 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 44.3±5.0 dyne/cm
Molar Volume: 269.7±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-007  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  75.56
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -4.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7604
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7262
   Biowin6 (MITI Non-Linear Model):   0.3459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0560
 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):  0.000441 Pa (3.31E-006 mm Hg)
  Log Koa (Koawin est  ): 7.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0068 
       Octanol/air (Koa) model:  4.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.197 
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  0.000354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1175 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.281 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7040
      Log Koc:  3.848 

 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 = 1.196 (BCF = 15.7)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2674  hours   (111.4 days)
    Half-Life from Model Lake : 2.932E+004  hours   (1222 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.226           5.16         1000       
   Water     23              900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  0.175           8.1e+003     0          
     Persistence Time: 973 hr

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