ChemSpider 2D Image | Vamorolone | C22H28O4

Vamorolone

  • Molecular FormulaC22H28O4
  • Average mass356.455 Da
  • Monoisotopic mass356.198761 Da
  • ChemSpider ID2299335
  • defined stereocentres - 6 of 6 defined stereocentres


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

(16α)-17,21-Dihydroxy-16-methylpregna-1,4,9(11)-trien-3,20-dion [German] [ACD/IUPAC Name]
(16α)-17,21-Dihydroxy-16-methylpregna-1,4,9(11)-triene-3,20-dione [ACD/IUPAC Name]
(16α)-17,21-Dihydroxy-16-méthylprégna-1,4,9(11)-triène-3,20-dione [French] [ACD/IUPAC Name]
13209-41-1 [RN]
17,21-dihydroxy-16α-methylpregna-1,4,9(11)-triene-3,20-dione
17,21-dihydroxy-16α-methylpregna-1,4,9(11)-triene-3,20-dione
236-177-8 [EINECS]
8XP29XMB43
Pregna-1,4,9(11)-triene-3,20-dione, 17,21-dihydroxy-16-methyl-, (16α)- [ACD/Index Name]
UNII:8XP29XMB43
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

10419 [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: 548.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±6.0 kJ/mol
    Flash Point: 299.4±26.6 °C
    Index of Refraction: 1.603
    Molar Refractivity: 98.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 96.85
    ACD/KOC (pH 5.5): 918.85
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 96.84
    ACD/KOC (pH 7.4): 918.84
    Polar Surface Area: 75 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 54.1±5.0 dyne/cm
    Molar Volume: 286.1±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) =  3.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  481.46  (Adapted Stein & Brown method)
        Melting Pt (deg C):  203.94  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.97E-012  (Modified Grain method)
        Subcooled liquid VP: 2.32E-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):  9.117
           log Kow used: 3.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.5639 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 :   1.02E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.528E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.27  (KowWin est)
      Log Kaw used:  -4.380  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.650
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1984
       Biowin2 (Non-Linear Model)     :   0.0009
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8901  (months      )
       Biowin4 (Primary Survey Model) :   2.9581  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4428
       Biowin6 (MITI Non-Linear Model):   0.0608
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6861
     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):  3.09E-008 Pa (2.32E-010 mm Hg)
      Log Koa (Koawin est  ): 7.650
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  97 
           Octanol/air (Koa) model:  1.1E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.000876 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 147.6451 E-12 cm3/molecule-sec
          Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.869 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     8.706249 E-17 cm3/molecule-sec
          Half-Life =     0.132 Days (at 7E11 mol/cm3)
          Half-Life =      3.159 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    :  36.81
          Log Koc:  1.566 
    
     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 = 1.818 (BCF = 65.82)
           log Kow used: 3.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.02E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1086  hours   (45.24 days)
        Half-Life from Model Lake :   1.2E+004  hours   (500.1 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.82  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.61  percent
        Total to Air:                0.05  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0323          1.12         1000       
       Water     14.8            1.44e+003    1000       
       Soil      84.5            2.88e+003    1000       
       Sediment  0.713           1.3e+004     0          
         Persistence Time: 1.6e+003 hr
    
    
    
    
                        

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