ChemSpider 2D Image | domoprednate | C26H36O5

domoprednate

  • Molecular FormulaC26H36O5
  • Average mass428.561 Da
  • Monoisotopic mass428.256287 Da
  • ChemSpider ID62100

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,4aS,4bS,10aR,10bS,11S,12aS)-1-Acetyl-1,2,3,4,4a,4b,5,6,8,10a,10b,11,12,12a-tetradecahydro-11-hydroxy-10a,12a-dimethyl-8-oxo-1-chrysenyl butanoate
(1R,4aS,4bS,10aR,10bS,11S,12aS)-1-Acetyl-11-hydroxy-10a,12a-dimethyl-8-oxo-1,2,3,4,4a,4b,5,6,8,10a,10b,11,12,12a-tetradecahydro-1-chrysenyl butyrate [ACD/IUPAC Name]
(1R,4aS,4bS,10aR,10bS,11S,12aS)-1-Acetyl-11-hydroxy-10a,12a-dimethyl-8-oxo-1,2,3,4,4a,4b,5,6,8,10a,10b,11,12,12a-tetradecahydro-1-chrysenylbutyrat [German] [ACD/IUPAC Name]
(1R,4aS,4bS,10aR,10bS,11S,12aS)-1-Acetyl-11-hydroxy-10a,12a-dimethyl-8-oxo-1,2,3,4,4a,4b,5,6,8,10a,10b,11,12,12a-tetradecahydrochrysen-1-yl butyrate
11b,17a-Dihydroxy-D-homopregna-1,4-diene-3,20-dione 17a-Butyrate
11β,17a-Dihydroxy-D-homopregna-1,4-diene-3,20-dione 17a-butyrate
266-506-0 [EINECS]
66877-67-6 [RN]
Butanoic acid, (1R,4aS,4bS,10aR,10bS,11S,12aS)-1-acetyl-1,2,3,4,4a,4b,5,6,8,10a,10b,11,12,12a-tetradecahydro-11-hydroxy-10a,12a-dimethyl-8-oxo-1-chrysenyl ester [ACD/Index Name]
Butyrate de (1R,4aS,4bS,10aR,10bS,11S,12aS)-1-acétyl-11-hydroxy-10a,12a-diméthyl-8-oxo-1,2,3,4,4a,4b,5,6,8,10a,10b,11,12,12a-tétradécahydro-1-chrysényle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5137 [DBID]
910G0QIM2M [DBID]
UNII:910G0QIM2M [DBID]
UNII-910G0QIM2M [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: 563.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.2±6.0 kJ/mol
Flash Point: 184.2±23.6 °C
Index of Refraction: 1.559
Molar Refractivity: 117.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 964.54
ACD/KOC (pH 5.5): 4761.85
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 964.54
ACD/KOC (pH 7.4): 4761.85
Polar Surface Area: 81 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 363.7±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-013  (Modified Grain method)
    Subcooled liquid VP: 7.38E-011 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):  8.383
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.919 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.238E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -11.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3383
   Biowin2 (Non-Linear Model)     :   0.0188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8709  (months      )
   Biowin4 (Primary Survey Model) :   3.0831  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6675
   Biowin6 (MITI Non-Linear Model):   0.1667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6949
 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):  9.84E-009 Pa (7.38E-011 mm Hg)
  Log Koa (Koawin est  ): 15.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  305 
       Octanol/air (Koa) model:  336 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.3280 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.682 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    :  1137
      Log Koc:  3.056 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.563E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.405  years  
  Kb Half-Life at pH 7:      14.054  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.910 (BCF = 81.27)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.761E+010  hours   (1.15E+009 days)
    Half-Life from Model Lake : 3.012E+011  hours   (1.255E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.00351         2.9          1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.629           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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