ChemSpider 2D Image | 11-Oxapregn-4-ene-3,20-dione, 17,21-dihydroxy- | C20H28O5

11-Oxapregn-4-ene-3,20-dione, 17,21-dihydroxy-

  • Molecular FormulaC20H28O5
  • Average mass348.433 Da
  • Monoisotopic mass348.193665 Da
  • ChemSpider ID4956238
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(4aS,4bS,6aR,7R,9aS,9bS)-7-Glycoloyl-7-hydroxy-4a,6a-dimethyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydrobenzo[h]cyclopenta[c]chromen-2(3H)-on [German] [ACD/IUPAC Name]
(4aS,4bS,6aR,7R,9aS,9bS)-7-Glycoloyl-7-hydroxy-4a,6a-dimethyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydrobenzo[h]cyclopenta[c]chromen-2(3H)-one [ACD/IUPAC Name]
(4aS,4bS,6aR,7R,9aS,9bS)-7-Hydroxy-7-(2-hydroxyacétyl)-4a,6a-diméthyl-4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodécahydrobenzo[h]cyclopenta[c]chromén-2(3H)-one [French] [ACD/IUPAC Name]
11-Oxapregn-4-ene-3,20-dione, 17,21-dihydroxy-
Cyclopenta[d]naphtho[1,2-b]pyran-2(3H)-one, 4,4a,4b,6,6a,7,8,9,9a,9b,10,11-dodecahydro-7-hydroxy-7-(2-hydroxyacetyl)-4a,6a-dimethyl-, (4aS,4bS,6aR,7R,9aS,9bS)- [ACD/Index Name]
17,21-Dihydroxy-11-oxa-4-pregnene-3,20-dione
60009-90-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 544.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.7±6.0 kJ/mol
Flash Point: 192.9±23.6 °C
Index of Refraction: 1.582
Molar Refractivity: 91.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.32
ACD/KOC (pH 5.5): 197.68
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.32
ACD/KOC (pH 7.4): 197.68
Polar Surface Area: 84 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 273.3±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-012  (Modified Grain method)
    Subcooled liquid VP: 4.97E-010 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):  399.1
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  514.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.352E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -7.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1451
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8991  (months      )
   Biowin4 (Primary Survey Model) :   2.9600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5083
   Biowin6 (MITI Non-Linear Model):   0.1183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0033
 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):  6.63E-008 Pa (4.97E-010 mm Hg)
  Log Koa (Koawin est  ): 8.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.3 
       Octanol/air (Koa) model:  0.000117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.7840 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.037 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.382 (BCF = 2.412)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.28E+005  hours   (3.45E+004 days)
    Half-Life from Model Lake : 9.032E+006  hours   (3.763E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0924          1.91         1000       
   Water     42.7            1.44e+003    1000       
   Soil      57.1            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 897 hr




                    

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