ChemSpider 2D Image | Deacetyldeflazacort | C23H29NO5

Deacetyldeflazacort

  • Molecular FormulaC23H29NO5
  • Average mass399.480 Da
  • Monoisotopic mass399.204559 Da
  • ChemSpider ID2339038

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-Hydroxy-6b-(2-hydroxyacétyl)-4a,6a,8-triméthyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodécahydro-2H-naphto[2',1':4,5]indéno[1,2-d][1,3]oxazol-2-one [French] [ACD/IUPAC Name]
(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-6b-Glycoloyl-5-hydroxy-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-on [German] [ACD/IUPAC Name]
(4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-6b-Glycoloyl-5-hydroxy-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one [ACD/IUPAC Name]
13649-57-5 [RN]
21-DESACETYL DEFLAZACORT
2H-Naphth[2',1':4,5]indeno[1,2-d]oxazol-2-one, 4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-5-hydroxy-6b-(2-hydroxyacetyl)-4a,6a,8-trimethyl-, (4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)- [ACD/Index Name]
Deacetyldeflazacort
(11?,16?)-11,21-dihydroxy-2'-methyl-5'H-pregna-1,4-dieno[17,16-d]oxazole-3,20-dione
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one
110954-80-8 [RN]
More...

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

L 6485 [DBID]
L-6485 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 585.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.7 mmHg at 25°C
    Enthalpy of Vaporization: 100.3±6.0 kJ/mol
    Flash Point: 307.6±30.1 °C
    Index of Refraction: 1.690
    Molar Refractivity: 104.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 14.47
    ACD/KOC (pH 5.5): 234.08
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.82
    ACD/KOC (pH 7.4): 239.74
    Polar Surface Area: 96 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 56.9±7.0 dyne/cm
    Molar Volume: 273.9±7.0 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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-014  (Modified Grain method)
    Subcooled liquid VP: 6.23E-012 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):  336.4
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  380.52 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 :   1.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.610E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -10.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3367
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9550  (months      )
   Biowin4 (Primary Survey Model) :   3.0255  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4946
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4010
 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):  8.31E-010 Pa (6.23E-012 mm Hg)
  Log Koa (Koawin est  ): 11.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E+003 
       Octanol/air (Koa) model:  0.0687 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.846 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.1718 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.378 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    :  12.4
      Log Koc:  1.093 

 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 = 0.168 (BCF = 1.471)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.917E+008  hours   (4.132E+007 days)
    Half-Life from Model Lake : 1.082E+010  hours   (4.508E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.116           2.44         1000       
   Water     47.1            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 856 hr

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