ChemSpider 2D Image | 17beta-estradiol 3-benzoate | C25H28O3

17β-estradiol 3-benzoate

  • Molecular FormulaC25H28O3
  • Average mass376.488 Da
  • Monoisotopic mass376.203857 Da
  • ChemSpider ID193412
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

17β-estradiol 3-benzoate
(17b)-Estra-1,3,5(10)-triene-3,17-diol 3-Benzoate
(17β)-17-Hydroxyestra-1(10),2,4-trien-3-yl benzoate [ACD/IUPAC Name]
(17β)-17-Hydroxyestra-1(10),2,4-trien-3-yl-benzoat [German] [ACD/IUPAC Name]
(17β)-17-Hydroxyestra-1,3,5(10)-trien-3-yl benzoate
200-043-7 [EINECS]
50-50-0 [RN]
Agofollin [Trade name]
Benzoate de (17β)-17-hydroxyestra-1(10),2,4-trién-3-yle [French] [ACD/IUPAC Name]
Benzogynestryl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46552_RIEDEL [DBID]
AI3-52465 [DBID]
BRN 3107526 [DBID]
CCRIS 281 [DBID]
D01953 [DBID]
E8515_SIGMA [DBID]
MLS000028477 [DBID]
NSC 9566 [DBID]
NSC9566 [DBID]
SMR000058343 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 531.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 212.0±22.9 °C
Index of Refraction: 1.604
Molar Refractivity: 109.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5840.71
ACD/KOC (pH 5.5): 17283.35
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5840.71
ACD/KOC (pH 7.4): 17283.35
Polar Surface Area: 47 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 317.6±3.0 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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-011  (Modified Grain method)
    MP  (exp database):  196 deg C
    Subcooled liquid VP: 6.34E-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):  0.2919
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.714E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -7.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9547
   Biowin2 (Non-Linear Model)     :   0.9835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3012
   Biowin6 (MITI Non-Linear Model):   0.0703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5032
 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):  8.45E-008 Pa (6.34E-010 mm Hg)
  Log Koa (Koawin est  ): 12.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.5 
       Octanol/air (Koa) model:  2.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7245 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+005
      Log Koc:  5.005 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.876E-001  L/mol-sec
  Kb Half-Life at pH 8:      42.764  days   
  Kb Half-Life at pH 7:       1.171  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.516 (BCF = 3279)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.364E+006  hours   (5.683E+004 days)
    Half-Life from Model Lake : 1.488E+007  hours   (6.199E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.129           8.35         1000       
   Water     6.88            900          1000       
   Soil      51.5            1.8e+003     1000       
   Sediment  41.5            8.1e+003     0          
     Persistence Time: 2.07e+003 hr




                    

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