ChemSpider 2D Image | Estradiol 17-Benzoate | C25H28O3

Estradiol 17-Benzoate

  • Molecular FormulaC25H28O3
  • Average mass376.488 Da
  • Monoisotopic mass376.203857 Da
  • ChemSpider ID59794
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(17β)-3-Hydroxyestra-1(10),2,4-trien-17-yl benzoate
(17β)-3-Hydroxyestra-1,3,5(10)-trien-17-yl benzoate [ACD/IUPAC Name]
(17β)-3-Hydroxyestra-1,3,5(10)-trien-17-yl-benzoat [German] [ACD/IUPAC Name]
17β-Estradiol benzoate
17β-Estradiol benzoate
17β-Estradiol monobenzoate
17β-Estradiol monobenzoate
983-30-2 [RN]
Benzoate de (17β)-3-hydroxyestra-1,3,5(10)-trién-17-yle [French] [ACD/IUPAC Name]
Dihydrofolliculin benzoate
More...

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

3GFX41Z289 [DBID]
UNII:3GFX41Z289 [DBID]
UNII-3GFX41Z289 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 532.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 212.4±22.9 °C
Index of Refraction: 1.624
Molar Refractivity: 108.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13787.31
ACD/KOC (pH 5.5): 31961.37
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13768.27
ACD/KOC (pH 7.4): 31917.21
Polar Surface Area: 47 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 308.1±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-008 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):  0.05525
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-010  atm-m3/mole
   Group Method:   7.05E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.748E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -7.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9118
   Biowin2 (Non-Linear Model)     :   0.9798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2239  (months      )
   Biowin4 (Primary Survey Model) :   3.2876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2043
   Biowin6 (MITI Non-Linear Model):   0.0432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5553
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 14.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  32.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.7976 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.344E+006
      Log Koc:  6.524 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.983E-002  L/mol-sec
  Kb Half-Life at pH 8:     268.895  days   
  Kb Half-Life at pH 7:       7.362  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.231 (BCF = 1.701e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.611E+008  hours   (6.714E+006 days)
    Half-Life from Model Lake : 1.758E+009  hours   (7.325E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.0013          2.12         1000       
   Water     1.72            1.44e+003    1000       
   Soil      45              2.88e+003    1000       
   Sediment  53.3            1.3e+004     0          
     Persistence Time: 5.64e+003 hr




                    

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