ChemSpider 2D Image | Estradiol cyclooctyl acetate | C28H40O3

Estradiol cyclooctyl acetate

  • Molecular FormulaC28H40O3
  • Average mass424.615 Da
  • Monoisotopic mass424.297760 Da
  • ChemSpider ID60433
  • 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 cyclooctylacetate [ACD/IUPAC Name]
(17β)-3-Hydroxyestra-1,3,5(10)-trien-17-yl-cyclooctylacetat [German] [ACD/IUPAC Name]
17-Estradiol cyclooctyl acetate
266-479-5 [EINECS]
66791-46-6 [RN]
Cyclooctaneacetic acid, (17β)-3-hydroxyestra-1,3,5(10)-trien-17-yl ester [ACD/Index Name]
Cyclooctylacétate de (17β)-3-hydroxyestra-1,3,5(10)-trién-17-yle [French] [ACD/IUPAC Name]
Estradiol cyclooctyl acetate [Wiki]
(8R,9S,13S,14S,17S)-3-Hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl 2-cyclooctylacetate
ESTRA-1,3,5(10)-TRIENE-3,17SS-DIOL 17-(CYCLOOCTANEACETATE)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 558.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 214.9±22.9 °C
Index of Refraction: 1.571
Molar Refractivity: 123.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.75
ACD/LogD (pH 5.5): 7.63
ACD/BCF (pH 5.5): 369737.09
ACD/KOC (pH 5.5): 336564.75
ACD/LogD (pH 7.4): 7.63
ACD/BCF (pH 7.4): 369219.88
ACD/KOC (pH 7.4): 336093.91
Polar Surface Area: 47 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 376.5±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) =  8.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-011  (Modified Grain method)
    Subcooled liquid VP: 2.55E-009 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):  0.0003093
       log Kow used: 8.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-008  atm-m3/mole
   Group Method:   9.96E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.353E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.69  (KowWin est)
  Log Kaw used:  -6.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7608
   Biowin2 (Non-Linear Model)     :   0.8019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0956  (months      )
   Biowin4 (Primary Survey Model) :   3.2133  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2200
   Biowin6 (MITI Non-Linear Model):   0.0418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0710
 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):  3.4E-007 Pa (2.55E-009 mm Hg)
  Log Koa (Koawin est  ): 15.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82 
       Octanol/air (Koa) model:  291 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.8777 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.055E+007
      Log Koc:  7.313 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.449E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.516  years  
  Kb Half-Life at pH 7:      15.156  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.493 (BCF = 311.2)
       log Kow used: 8.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.211E+007  hours   (5.047E+005 days)
    Half-Life from Model Lake : 1.321E+008  hours   (5.506E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.015           1.93         1000       
   Water     1.34            1.44e+003    1000       
   Soil      32.4            2.88e+003    1000       
   Sediment  66.2            1.3e+004     0          
     Persistence Time: 4.95e+003 hr




                    

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