ChemSpider 2D Image | desisobutyryl-ciclesonide | C28H38O6

desisobutyryl-ciclesonide

  • Molecular FormulaC28H38O6
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293487

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4aR,4bS,5S,6aS,6bS,8R,9aR,10aS,10bS)-8-Cyclohexyl-5-hydroxy-6b-(2-hydroxyacétyl)-4a,6a-diméthyl-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]dioxol-2-one [French] [ACD/IUPAC Name]
(4aR,4bS,5S,6aS,6bS,8R,9aR,10aS,10bS)-8-Cyclohexyl-6b-glycoloyl-5-hydroxy-4a,6a-dimethyl-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]dioxol-2-on [German] [ACD/IUPAC Name]
(4aR,4bS,5S,6aS,6bS,8R,9aR,10aS,10bS)-8-Cyclohexyl-6b-glycoloyl-5-hydroxy-4a,6a-dimethyl-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]dioxol-2-one [ACD/IUPAC Name]
161115-59-9 [RN]
2H-Naphth[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one, 8-cyclohexyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-5-hydroxy-6b-(2-hydroxyacetyl)-4a,6a-dimethyl-, (4aR,4bS,5S,6aS,6bS,8R,9aR,10aS,10bS)- [ACD/Index Name]
desisobutyryl-ciclesonide
Desisobuytyryl Ciclesonide
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
B-9207-021
C494355
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8DL7FH77SF [DBID]
BYK-20432 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-016  (Modified Grain method)
    Subcooled liquid VP: 1.04E-013 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):  0.5156
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5865 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 :   6.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.119E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -10.558  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3919
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7805  (months      )
   Biowin4 (Primary Survey Model) :   2.9034  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4091
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3571
 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):  1.39E-011 Pa (1.04E-013 mm Hg)
  Log Koa (Koawin est  ): 14.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+005 
       Octanol/air (Koa) model:  70.5 
   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 = 108.9606 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.178 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    :  15.74
      Log Koc:  1.197 

 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 = 2.303 (BCF = 200.8)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.876E+009  hours   (7.817E+007 days)
    Half-Life from Model Lake : 2.047E+010  hours   (8.528E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.0518          2.12         1000       
   Water     13              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  3.05            1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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