ChemSpider 2D Image | Cortisol, 21-butyrate | C25H36O6

Cortisol, 21-butyrate

  • Molecular FormulaC25H36O6
  • Average mass432.550 Da
  • Monoisotopic mass432.251190 Da
  • ChemSpider ID8540975

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

Hydrocortisone 21-butyrate
(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl butyrate [ACD/IUPAC Name]
(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-ylbutyrat [German] [ACD/IUPAC Name]
229-715-8 [EINECS]
6677-99-2 [RN]
Butanoic acid, (11β)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl ester [ACD/Index Name]
Butyrate de (11β)-11,17-dihydroxy-3,20-dioxoprégn-4-én-21-yle [French] [ACD/IUPAC Name]
Cortisol, 21-butyrate
Hydrocortisone-21-butyrate
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

XX86T7RLSC [DBID]
UNII:XX86T7RLSC [DBID]
UNII-XX86T7RLSC [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: 594.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.8 mmHg at 25°C
    Enthalpy of Vaporization: 101.7±6.0 kJ/mol
    Flash Point: 197.7±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: 3.58
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 173.43
    ACD/KOC (pH 5.5): 1394.38
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 173.43
    ACD/KOC (pH 7.4): 1394.37
    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) =  2.91
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-014  (Modified Grain method)
    Subcooled liquid VP: 5.21E-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):  6.279
       log Kow used: 2.91 (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]:  3.109E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (exp database)
  Log Kaw used:  -9.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3364
   Biowin2 (Non-Linear Model)     :   0.0178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8621  (months      )
   Biowin4 (Primary Survey Model) :   3.0773  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7120
   Biowin6 (MITI Non-Linear Model):   0.2433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5623
 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):  6.95E-010 Pa (5.21E-012 mm Hg)
  Log Koa (Koawin est  ): 12.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.32E+003 
       Octanol/air (Koa) model:  0.444 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5095 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 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    :  33.46
      Log Koc:  1.525 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.036E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.744  days   
  Kb Half-Life at pH 7:      77.443  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.541 (BCF = 34.73)
       log Kow used: 2.91 (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:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.0557          2.05         1000       
   Water     16              1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.326           1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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