ChemSpider 2D Image | Hydrocortisone (9β,11β)-Epoxide | C21H28O5

Hydrocortisone (9β,11β)-Epoxide

  • Molecular FormulaC21H28O5
  • Average mass360.444 Da
  • Monoisotopic mass360.193665 Da
  • ChemSpider ID100484

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(9β,11β)-17,21-Dihydroxy-9,11-epoxypregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(9β,11β)-17,21-Dihydroxy-9,11-epoxypregn-4-ene-3,20-dione [ACD/IUPAC Name]
(9β,11β)-17,21-Dihydroxy-9,11-époxyprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
10072-97-6 [RN]
233-204-5 [EINECS]
Hydrocortisone (9β,11β)-Epoxide
Pregn-4-ene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-, (9β,11β)-
Pregn-4-ene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-, (9β,11β)- [ACD/Index Name]
101257-38-9 [RN]
9?,11?-epoxy-17,21-dihydroxypregn-4-ene-3,20-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04090880 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 559.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.5 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±6.0 kJ/mol
    Flash Point: 198.2±23.6 °C
    Index of Refraction: 1.608
    Molar Refractivity: 93.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 3.46
    ACD/KOC (pH 5.5): 84.67
    ACD/LogD (pH 7.4): 1.01
    ACD/BCF (pH 7.4): 3.46
    ACD/KOC (pH 7.4): 84.67
    Polar Surface Area: 87 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 59.0±5.0 dyne/cm
    Molar Volume: 271.1±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-012  (Modified Grain method)
    Subcooled liquid VP: 3.38E-010 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):  199.4
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.099E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -7.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3347
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6605  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7892  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5402
   Biowin6 (MITI Non-Linear Model):   0.1239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3375
 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):  4.51E-008 Pa (3.38E-010 mm Hg)
  Log Koa (Koawin est  ): 8.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.6 
       Octanol/air (Koa) model:  0.000145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.9670 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.189 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.834E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.486  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.588 (BCF = 3.876)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.73E+005  hours   (2.387E+004 days)
    Half-Life from Model Lake : 6.251E+006  hours   (2.605E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.066           2.16         1000       
   Water     38              4.32e+003    1000       
   Soil      61.8            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 1.41e+003 hr

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