ChemSpider 2D Image | 21-(3-Carboxy-1-oxopropoxy)-17-hydroxypregna-1,4-diene-3,11,20-trione | C25H30O8

21-(3-Carboxy-1-oxopropoxy)-17-hydroxypregna-1,4-diene-3,11,20-trione

  • Molecular FormulaC25H30O8
  • Average mass458.501 Da
  • Monoisotopic mass458.194061 Da
  • ChemSpider ID17468508

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

21-(3-Carboxy-1-oxopropoxy)-17-hydroxypregna-1,4-diene-3,11,20-trione
24808-87-5 [RN]
4-[(17-Hydroxy-3,11,20-trioxopregna-1,4-dien-21-yl)oxy]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(17-Hydroxy-3,11,20-trioxopregna-1,4-dien-21-yl)oxy]-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-[(17-hydroxy-3,11,20-trioxoprégna-1,4-dién-21-yl)oxy]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono(17-hydroxy-3,11,20-trioxopregna-1,4-dien-21-yl) ester [ACD/Index Name]
17,21-dihydroxypregna-1,4-diene-3,11,20-trione 21-(hydrogen succinate)
25433-68-5 [RN]
4-(2-((8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy)-4-oxobutanoic acid
4-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoicacid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 693.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.9 mmHg at 25°C
    Enthalpy of Vaporization: 116.1±6.0 kJ/mol
    Flash Point: 235.6±25.0 °C
    Index of Refraction: 1.594
    Molar Refractivity: 114.6±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 0.88
    ACD/BCF (pH 5.5): 1.40
    ACD/KOC (pH 5.5): 19.71
    ACD/LogD (pH 7.4): -0.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 135 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 62.0±5.0 dyne/cm
    Molar Volume: 337.8±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):  602.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-016  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  393.7
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.05 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 :   3.02E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.195E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -16.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2448
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9869  (months      )
   Biowin4 (Primary Survey Model) :   3.2738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7326
   Biowin6 (MITI Non-Linear Model):   0.2269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7671
 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):  1.69E-011 Pa (1.27E-013 mm Hg)
  Log Koa (Koawin est  ): 18.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+005 
       Octanol/air (Koa) model:  9.29E+005 
   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 =  68.1817 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.882 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    :  55.94
      Log Koc:  1.748 

 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: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.151E+015  hours   (1.73E+014 days)
    Half-Life from Model Lake : 4.529E+016  hours   (1.887E+015 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       3.21e-005       3.19         1000       
   Water     30.7            1.44e+003    1000       
   Soil      69.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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