ChemSpider 2D Image | hydrocortisone cypionate | C29H42O6

hydrocortisone cypionate

  • Molecular FormulaC29H42O6
  • Average mass486.640 Da
  • Monoisotopic mass486.298126 Da
  • ChemSpider ID193884

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(11b)-21-(3-Cyclopentyl-1-oxopropoxy)-11,17-dihydroxypregn-4-ene-3,20-dione
(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl 3-cyclopentylpropanoate [ACD/IUPAC Name]
(11β)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl-3-cyclopentylpropanoat [German] [ACD/IUPAC Name]
11b,17,21-Trihydroxypregn-4-ene-3,20-dione 21-Cyclopentanepropionate
11β,17,21-Trihydroxypregn-4-ene-3,20-dione 21-cyclopentanepropionate
17-Hydroxycorticosterone 21b-Cyclopentylpropionate
17-Hydroxycorticosterone 21β-cyclopentylpropionate
17-Hydroxycorticosterone 21β-cyclopentylpropionate
2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-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]-2-oxoethyl 3-cyclopentylpropanoate
2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-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]-2-oxoethyl-3-cyclopentylpropanoat
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4XDY25L70B [DBID]
C08176 [DBID]
D00976 [DBID]
NCI60_000174 [DBID]
NSC 10721 [DBID]
NSC10721 [DBID]
UNII:4XDY25L70B [DBID]
UNII-4XDY25L70B [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: 645.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.0±6.0 kJ/mol
    Flash Point: 208.4±25.0 °C
    Index of Refraction: 1.572
    Molar Refractivity: 130.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1244.86
    ACD/KOC (pH 5.5): 5715.92
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1244.84
    ACD/KOC (pH 7.4): 5715.85
    Polar Surface Area: 101 Å2
    Polarizability: 51.9±0.5 10-24cm3
    Surface Tension: 53.7±5.0 dyne/cm
    Molar Volume: 397.7±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-016  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  0.03717
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074055 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 :   1.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.098E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -9.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3106
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7426  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9993  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6420
   Biowin6 (MITI Non-Linear Model):   0.1302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9234
 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):  1.61E-011 Pa (1.21E-013 mm Hg)
  Log Koa (Koawin est  ): 14.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E+005 
       Octanol/air (Koa) model:  52.4 
   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 = 120.5343 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 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    :  395.7
      Log Koc:  2.597 

 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 = 3.240 (BCF = 1739)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.554E+007  hours   (3.564E+006 days)
    Half-Life from Model Lake : 9.331E+008  hours   (3.888E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0137          1.96         1000       
   Water     3.89            4.32e+003    1000       
   Soil      71.5            8.64e+003    1000       
   Sediment  24.6            3.89e+004    0          
     Persistence Time: 6.19e+003 hr

    Click to predict properties on the Chemicalize site


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