ChemSpider 2D Image | 17-Hydroxy-3,20-dioxopregn-4-en-21-yl valerate | C26H38O5

17-Hydroxy-3,20-dioxopregn-4-en-21-yl valerate

  • Molecular FormulaC26H38O5
  • Average mass430.577 Da
  • Monoisotopic mass430.271912 Da
  • ChemSpider ID10050685

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

17-Hydroxy-3,20-dioxopregn-4-en-21-yl valerate [ACD/IUPAC Name]
17-Hydroxy-3,20-dioxopregn-4-en-21-ylvalerat [German] [ACD/IUPAC Name]
Pentanoic acid, 17-hydroxy-3,20-dioxopregn-4-en-21-yl ester [ACD/Index Name]
Valérate de 17-hydroxy-3,20-dioxoprégn-4-én-21-yle [French] [ACD/IUPAC Name]
2-((8R,9S,10R,13S,14S,17R)-17-hydroxy-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 pentanoate

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

ZINC04083506 [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: 568.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.5 mmHg at 25°C
    Enthalpy of Vaporization: 98.0±6.0 kJ/mol
    Flash Point: 185.7±23.6 °C
    Index of Refraction: 1.549
    Molar Refractivity: 117.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1240.45
    ACD/KOC (pH 5.5): 5701.44
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1240.44
    ACD/KOC (pH 7.4): 5701.39
    Polar Surface Area: 81 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 48.0±5.0 dyne/cm
    Molar Volume: 369.8±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-013  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.3698
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025493 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 :   3.99E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.422E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -7.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2870
   Biowin2 (Non-Linear Model)     :   0.0370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0049  (months      )
   Biowin4 (Primary Survey Model) :   3.2198  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6134
   Biowin6 (MITI Non-Linear Model):   0.2165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1463
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 12.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.9230 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.200 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    :  1234
      Log Koc:  3.091 

 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 = 3.121 (BCF = 1320)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.045E+006  hours   (1.269E+005 days)
    Half-Life from Model Lake : 3.322E+007  hours   (1.384E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.0414          2.18         1000       
   Water     8.88            1.44e+003    1000       
   Soil      66.2            2.88e+003    1000       
   Sediment  24.8            1.3e+004     0          
     Persistence Time: 2.25e+003 hr

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