ChemSpider 2D Image | Estradiol enanthate | C25H36O3

Estradiol enanthate

  • Molecular FormulaC25H36O3
  • Average mass384.552 Da
  • Monoisotopic mass384.266449 Da
  • ChemSpider ID19815
  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17b)-3-Hydroxyestra-1(10),2,4-trien-17-yl Heptanoate
(17β)-3-Hydroxyestra-1,3,5(10)-trien-17-yl heptanoate [ACD/IUPAC Name]
(17β)-3-Hydroxyestra-1,3,5(10)-trien-17-yl-heptanoat [German] [ACD/IUPAC Name]
225-599-8 [EINECS]
4956-37-0 [RN]
Anafertin [Trade name]
Deladroxate [Trade name]
Estradiol 17-heptanoate
Estradiol Enantate
Estradiol enanthate [USAN] [Wiki]

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

SQ 16150 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 197.1±22.9 °C
Index of Refraction: 1.560
Molar Refractivity: 111.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.68
ACD/LogD (pH 5.5): 6.84
ACD/BCF (pH 5.5): 92323.45
ACD/KOC (pH 5.5): 124665.84
ACD/LogD (pH 7.4): 6.84
ACD/BCF (pH 7.4): 92194.39
ACD/KOC (pH 7.4): 124491.58
Polar Surface Area: 47 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 346.3±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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-010  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  0.006894
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-009  atm-m3/mole
   Group Method:   2.56E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.257E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -6.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8883
   Biowin2 (Non-Linear Model)     :   0.9783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4824  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3867
   Biowin6 (MITI Non-Linear Model):   0.1463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5637
 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):  4.79E-006 Pa (3.59E-008 mm Hg)
  Log Koa (Koawin est  ): 13.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  15.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.9315 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.206E+006
      Log Koc:  6.506 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.951E-002  L/mol-sec
  Kb Half-Life at pH 8:     162.025  days   
  Kb Half-Life at pH 7:       4.436  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.257 (BCF = 1.806e+004)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.485E+006  hours   (1.869E+005 days)
    Half-Life from Model Lake : 4.893E+007  hours   (2.039E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0142          2.05         1000       
   Water     1.82            900          1000       
   Soil      35              1.8e+003     1000       
   Sediment  63.2            8.1e+003     0          
     Persistence Time: 3.54e+003 hr


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