ChemSpider 2D Image | ESTRADIOL 17-PIVALATE | C23H32O3

ESTRADIOL 17-PIVALATE

  • Molecular FormulaC23H32O3
  • Average mass356.498 Da
  • Monoisotopic mass356.235138 Da
  • ChemSpider ID8697659

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17β)-3-Hydroxyestra-1,3,5(10)-trien-17-yl pivalate [ACD/IUPAC Name]
(17β)-3-Hydroxyestra-1,3,5(10)-trien-17-ylpivalat [German] [ACD/IUPAC Name]
24894-50-6 [RN]
Estra-1,3,5(10)-triene-3,17-diol (17β)-, 17-(2,2-dimethylpropanoate)
ESTRADIOL 17-PIVALATE
ESTRADIOL MONOPIVALATE
Pivalate de (17β)-3-hydroxyestra-1,3,5(10)-trién-17-yle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, (17β)-3-hydroxyestra-1,3,5(10)-trien-17-yl ester [ACD/Index Name]
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2-dimethylpropanoate
2,2-dimethylpropanoic acid [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

I12U06L6S4 [DBID]
UNII:I12U06L6S4 [DBID]
UNII-I12U06L6S4 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 476.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 186.4±21.5 °C
Index of Refraction: 1.567
Molar Refractivity: 102.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 5.67
ACD/BCF (pH 5.5): 12035.70
ACD/KOC (pH 5.5): 28999.34
ACD/LogD (pH 7.4): 5.67
ACD/BCF (pH 7.4): 12018.96
ACD/KOC (pH 7.4): 28958.99
Polar Surface Area: 47 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 314.4±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-009  (Modified Grain method)
    Subcooled liquid VP: 3.1E-007 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):  0.0878
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073875 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.504E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -6.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6093
   Biowin2 (Non-Linear Model)     :   0.6552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0340  (months      )
   Biowin4 (Primary Survey Model) :   3.1581  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2915
   Biowin6 (MITI Non-Linear Model):   0.0652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8692
 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):  4.13E-005 Pa (3.1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  2.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.724 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5220 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.318E+005
      Log Koc:  5.801 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.616E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.758  years  
  Kb Half-Life at pH 7:      47.576  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.159 (BCF = 1.442e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.995E+005  hours   (8314 days)
    Half-Life from Model Lake : 2.177E+006  hours   (9.071E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.0161          2.15         1000       
   Water     2.11            1.44e+003    1000       
   Soil      37.9            2.88e+003    1000       
   Sediment  60              1.3e+004     0          
     Persistence Time: 4.55e+003 hr

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