ChemSpider 2D Image | Estrofem | C26H36O3

Estrofem

  • Molecular FormulaC26H36O3
  • Average mass396.562 Da
  • Monoisotopic mass396.266449 Da
  • ChemSpider ID9033
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(17b)-Estra-1,3,5(10)-triene-3,17-diol 17-Cyclopentanepropanoate
(17β)-3-Hydroxyestra-1,3,5(10)-trien-17-yl 3-cyclopentylpropanoate [ACD/IUPAC Name]
(17β)-3-Hydroxyestra-1,3,5(10)-trien-17-yl-3-cyclopentylpropanoat [German] [ACD/IUPAC Name]
17β-Estradiol cyclopentanepropionate
17β-Estradiol cypionate
206-237-8 [EINECS]
3-Cyclopentylpropanoate de (17β)-3-hydroxyestra-1,3,5(10)-trién-17-yle [French] [ACD/IUPAC Name]
Cyclopentanepropanoic acid, (17β)-3-hydroxyestra-1,3,5(10)-trien-17-yl ester [ACD/Index Name]
Depogen
E. Ionate P.A.
More...

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

BRN 3171075 [DBID]
C14640 [DBID]
E8004_SIGMA [DBID]
MLS000069763 [DBID]
NCI60_002938 [DBID]
NSC 3354 [DBID]
NSC3354 [DBID]
SMR000058700 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 532.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 207.7±22.9 °C
Index of Refraction: 1.579
Molar Refractivity: 114.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.59
ACD/LogD (pH 5.5): 6.85
ACD/BCF (pH 5.5): 95048.62
ACD/KOC (pH 5.5): 127288.95
ACD/LogD (pH 7.4): 6.85
ACD/BCF (pH 7.4): 94915.66
ACD/KOC (pH 7.4): 127110.88
Polar Surface Area: 47 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 344.2±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) =  7.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  0.00319
       log Kow used: 7.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-009  atm-m3/mole
   Group Method:   4.99E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.912E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.71  (KowWin est)
  Log Kaw used:  -6.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7741
   Biowin2 (Non-Linear Model)     :   0.8577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1576  (months      )
   Biowin4 (Primary Survey Model) :   3.2537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2937
   Biowin6 (MITI Non-Linear Model):   0.0690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6849
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 14.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  53.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.7172 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.042E+006
      Log Koc:  6.781 

 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 = 3.839 (BCF = 6897)
       log Kow used: 7.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.337E+007  hours   (9.736E+005 days)
    Half-Life from Model Lake : 2.549E+008  hours   (1.062E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00637         2.03         1000       
   Water     1.26            1.44e+003    1000       
   Soil      38.4            2.88e+003    1000       
   Sediment  60.4            1.3e+004     0          
     Persistence Time: 5.63e+003 hr




                    

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