ChemSpider 2D Image | (9beta,11beta)-17,21-Dihydroxy-9,11-epoxypregna-1,4-diene-3,20-dione | C21H26O5

(9β,11β)-17,21-Dihydroxy-9,11-epoxypregna-1,4-diene-3,20-dione

  • Molecular FormulaC21H26O5
  • Average mass358.428 Da
  • Monoisotopic mass358.178009 Da
  • ChemSpider ID10050847
  • defined stereocentres - 7 of 7 defined stereocentres


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

(9β,11β)-17,21-Dihydroxy-9,11-epoxypregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(9β,11β)-17,21-Dihydroxy-9,11-epoxypregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(9β,11β)-17,21-Dihydroxy-9,11-époxyprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
230-394-1 [EINECS]
7091-05-6 [RN]
Pregna-1,4-diene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-, (9β,11β)-
Pregna-1,4-diene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-, (9β,11β)- [ACD/Index Name]
(4AS,4bS,5aS,6aS,7R,9aS,9bS)-7-hydroxy-7-(2-hydroxyacetyl)-4a,6a-dimethyl-5a,6,6a,7,8,9,9a,9b,10,11-decahydrocyclopenta[1,2]phenanthro[4,4a-b]oxiren-2(4aH)-one
9b,11b-Epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione
9β,11β-epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04084188 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 564.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.5 mmHg at 25°C
    Enthalpy of Vaporization: 97.4±6.0 kJ/mol
    Flash Point: 201.0±23.6 °C
    Index of Refraction: 1.627
    Molar Refractivity: 93.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.07
    ACD/KOC (pH 5.5): 155.14
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.07
    ACD/KOC (pH 7.4): 155.14
    Polar Surface Area: 87 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 61.0±5.0 dyne/cm
    Molar Volume: 264.4±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) =  1.46
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  477.79  (Adapted Stein & Brown method)
        Melting Pt (deg C):  202.22  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.06E-012  (Modified Grain method)
        Subcooled liquid VP: 3.03E-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):  313.1
           log Kow used: 1.46 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  119.84 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Epoxides
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.10E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.116E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.46  (KowWin est)
      Log Kaw used:  -7.429  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.889
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.3338
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6649  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7921  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5191
       Biowin6 (MITI Non-Linear Model):   0.0900
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.2445
     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):  4.04E-008 Pa (3.03E-010 mm Hg)
      Log Koa (Koawin est  ): 8.889
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  74.3 
           Octanol/air (Koa) model:  0.00019 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.015 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  66.1100 E-12 cm3/molecule-sec
          Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.941 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
          Half-Life =     0.873 Days (at 7E11 mol/cm3)
          Half-Life =     20.955 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]:
      Total Ka (acid-catalyzed) at 25 deg C :  8.834E-002  L/mol-sec
      Ka Half-Life at pH 7:       2.486  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.423 (BCF = 2.647)
           log Kow used: 1.46 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.218E+006  hours   (5.075E+004 days)
        Half-Life from Model Lake : 1.329E+007  hours   (5.537E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.96  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.87  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       0.103           3.28         1000       
       Water     43.4            4.32e+003    1000       
       Soil      56.4            8.64e+003    1000       
       Sediment  0.111           3.89e+004    0          
         Persistence Time: 1.29e+003 hr
    
    
    
    
                        

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