ChemSpider 2D Image | Corticosterone 21-hemisuccinate | C25H34O6

Corticosterone 21-hemisuccinate

  • Molecular FormulaC25H34O6
  • Average mass430.534 Da
  • Monoisotopic mass430.235535 Da
  • ChemSpider ID100494

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

11-deoxycorticosterone-21-hemisuccinate
21-(3-Carboxy-1-oxopropoxy)pregn-4-ene-3,20-dione
4-[(3,20-Dioxopregn-4-en-21-yl)oxy]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(3,20-Dioxopregn-4-en-21-yl)oxy]-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-[(3,20-dioxoprégn-4-én-21-yl)oxy]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono(3,20-dioxopregn-4-en-21-yl) ester [ACD/Index Name]
Corticosterone 21-hemisuccinate
11-Deoxycorticosterone hydrogen succinate
21-Hydroxy-4-pregnene-3,20-dione 21-hemisuccinate
21-hydroxypregn-4-ene-3,20-dione 21-(hydrogen succinate)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C15425 [DBID]
D1400_SIGMA [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: 613.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 99.4±6.0 kJ/mol
Flash Point: 205.7±25.0 °C
Index of Refraction: 1.558
Molar Refractivity: 113.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 11.41
ACD/KOC (pH 5.5): 88.85
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.45
Polar Surface Area: 98 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 350.6±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-011  (Modified Grain method)
    Subcooled liquid VP: 2.69E-009 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):  5.523
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.672E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -12.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4352
   Biowin2 (Non-Linear Model)     :   0.0609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2833  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6897
   Biowin6 (MITI Non-Linear Model):   0.2446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2145
 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):  3.59E-007 Pa (2.69E-009 mm Hg)
  Log Koa (Koawin est  ): 15.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36 
       Octanol/air (Koa) model:  1.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.8443 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.201 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  718.1
      Log Koc:  2.856 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.459E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.498  days   
  Kb Half-Life at pH 7:      54.977  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.125E+011  hours   (4.687E+009 days)
    Half-Life from Model Lake : 1.227E+012  hours   (5.113E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       4.06e-005       2.19         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.753           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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