ChemSpider 2D Image | 11,21-Dihydroxy-3,20-dioxopregna-1,4-dien-17-yl valerate | C26H36O6

11,21-Dihydroxy-3,20-dioxopregna-1,4-dien-17-yl valerate

  • Molecular FormulaC26H36O6
  • Average mass444.560 Da
  • Monoisotopic mass444.251190 Da
  • ChemSpider ID25244

More details:

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

11,21-Dihydroxy-3,20-dioxopregna-1,4-dien-17-yl valerate [ACD/IUPAC Name]
11,21-Dihydroxy-3,20-dioxopregna-1,4-dien-17-ylvalerat [German] [ACD/IUPAC Name]
Pentanoic acid, 11,21-dihydroxy-3,20-dioxopregna-1,4-dien-17-yl ester [ACD/Index Name]
Valérate de 11,21-dihydroxy-3,20-dioxoprégna-1,4-dién-17-yle [French] [ACD/IUPAC Name]
11β,17,21-Trihydroxypregna-1,4-diene-3,20-dione 17-valerate
11-β,17-21-Trihydroxypregna-1,4-diene-3,20-dione 17-valerate
Prednisolone 17-valerate
Prednival
Pregna-1,4-diene-3,20-dione, 11,21-dihydroxy-17-((1-oxopentyl)oxy)-, (11β)-
Pregna-1,4-diene-3,20-dione, 11-β,17,21-trihydroxy-, 17-valerate

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

W 4869 [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: 597.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.1±6.0 kJ/mol
Flash Point: 196.8±23.6 °C
Index of Refraction: 1.573
Molar Refractivity: 119.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 174.03
ACD/KOC (pH 5.5): 1397.81
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 174.03
ACD/KOC (pH 7.4): 1397.80
Polar Surface Area: 101 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 361.0±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-014  (Modified Grain method)
    MP  (exp database):  211.5 deg C
    Subcooled liquid VP: 9.97E-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):  1.319
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57058 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 :   6.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.612E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -9.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5978
   Biowin2 (Non-Linear Model)     :   0.2278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8598
   Biowin6 (MITI Non-Linear Model):   0.3861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6283
 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):  1.33E-010 Pa (9.97E-013 mm Hg)
  Log Koa (Koawin est  ): 13.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E+004 
       Octanol/air (Koa) model:  3.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.3965 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.702 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 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    :  66.48
      Log Koc:  1.823 

 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 = 2.083 (BCF = 121.2)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.802E+008  hours   (7.509E+006 days)
    Half-Life from Model Lake : 1.966E+009  hours   (8.192E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       0.105           2.93         1000       
   Water     16.8            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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