ChemSpider 2D Image | Hydrocortisone butyrate [USAN:BAN:JAN] | C25H36O6

Hydrocortisone butyrate [USAN:BAN:JAN]

  • Molecular FormulaC25H36O6
  • Average mass432.550 Da
  • Monoisotopic mass432.251190 Da
  • ChemSpider ID24344
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(11β)-11,21-Dihydroxy-17-(1-oxobutoxy)pregn-4-ene-3,20-dione
(11β)-11,21-dihydroxy-3,20-dioxopregn-4-en-17-yl butanoate
(11β)-11,21-Dihydroxy-3,20-dioxopregn-4-en-17-yl butyrate [ACD/IUPAC Name]
(11β)-11,21-Dihydroxy-3,20-dioxopregn-4-en-17-ylbutyrat [German] [ACD/IUPAC Name]
(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(hydroxyacetyl)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl butanoate
(8S,9S,10R,11S,13S,14S,17R)-11-Hydroxy-17-(hydroxyacetyl)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ylbutanoat
11b,17,21-Trihydroxypregn-4-ene-3,20-dione 17-Butyrate
13609-67-1 [RN]
butanoate de (8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(hydroxyacétyl)-10,13-diméthyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yle
Butanoic acid, (11β)-11,21-dihydroxy-3,20-dioxopregn-4-en-17-yl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D01619 [DBID]
H5270_SIGMA [DBID]
MLS000028716 [DBID]
nchembio747-comp11 [DBID]
SMR000058859 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.4±6.0 kJ/mol
Flash Point: 194.0±23.6 °C
Index of Refraction: 1.565
Molar Refractivity: 114.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.67
ACD/KOC (pH 5.5): 1151.03
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 132.67
ACD/KOC (pH 7.4): 1151.03
Polar Surface Area: 101 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 351.5±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) =  3.34
    Log Kow (Exper. database match) =  3.18
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-014  (Modified Grain method)
    MP  (exp database):  217-220 deg C
    Subcooled liquid VP: 2.64E-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):  3.692
       log Kow used: 3.18 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2334 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 :   1.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.654E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (exp database)
  Log Kaw used:  -9.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4951
   Biowin2 (Non-Linear Model)     :   0.0524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0221  (months      )
   Biowin4 (Primary Survey Model) :   3.2068  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8731
   Biowin6 (MITI Non-Linear Model):   0.4674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4296
 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):  3.52E-010 Pa (2.64E-012 mm Hg)
  Log Koa (Koawin est  ): 12.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E+003 
       Octanol/air (Koa) model:  0.826 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8405 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  36.04
      Log Koc:  1.557 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     162.025  days   
  Kb Half-Life at pH 7:       4.436  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.749 (BCF = 56.05)
       log Kow used: 3.18 (expkow database)

 Volatilization from Water:
    Henry LC:  1.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+008  hours   (4.612E+006 days)
    Half-Life from Model Lake : 1.208E+009  hours   (5.032E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0531          2.03         1000       
   Water     14.7            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.57            1.3e+004     0          
     Persistence Time: 1.64e+003 hr




                    

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