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

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

  • Molecular FormulaC26H38O5
  • Average mass430.577 Da
  • Monoisotopic mass430.271912 Da
  • ChemSpider ID10050722

  • 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 pivalate [ACD/IUPAC Name]
17-Hydroxy-3,20-dioxopregn-4-en-21-ylpivalat [German] [ACD/IUPAC Name]
Pivalate de 17-hydroxy-3,20-dioxoprégn-4-én-21-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, 17-hydroxy-3,20-dioxopregn-4-en-21-yl ester [ACD/Index 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 pivalate
6920-52-1 [RN]

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

ZINC04083677 [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: 559.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.5 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±6.0 kJ/mol
    Flash Point: 182.1±23.6 °C
    Index of Refraction: 1.548
    Molar Refractivity: 117.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.06
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1051.58
    ACD/KOC (pH 5.5): 5065.65
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1051.57
    ACD/KOC (pH 7.4): 5065.61
    Polar Surface Area: 81 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 47.0±5.0 dyne/cm
    Molar Volume: 370.2±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-012  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  0.4601
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062745 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]:  2.992E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -7.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0053
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4944  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7973  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5336
   Biowin6 (MITI Non-Linear Model):   0.1056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3999
 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):  3.08E-008 Pa (2.31E-010 mm Hg)
  Log Koa (Koawin est  ): 12.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97.4 
       Octanol/air (Koa) model:  1.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.3396 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.230 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    :  827.3
      Log Koc:  2.918 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.658E-002  L/mol-sec
  Kb Half-Life at pH 8:      83.058  days   
  Kb Half-Life at pH 7:       2.274  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.035 (BCF = 1084)
       log Kow used: 4.85 (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:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0168          2.23         1000       
   Water     4.65            4.32e+003    1000       
   Soil      79.2            8.64e+003    1000       
   Sediment  16.1            3.89e+004    0          
     Persistence Time: 5.63e+003 hr

    Click to predict properties on the Chemicalize site


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