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ChemSpider 2D Image | (17beta)-17-(Glycoloyloxy)estra-1,3,5(10)-trien-3-yl benzoate | C27H30O5

(17β)-17-(Glycoloyloxy)estra-1,3,5(10)-trien-3-yl benzoate

  • Molecular FormulaC27H30O5
  • Average mass434.524 Da
  • Monoisotopic mass434.209320 Da
  • ChemSpider ID2319536

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(17β)-17-(Glycoloyloxy)estra-1,3,5(10)-trien-3-yl benzoate [ACD/IUPAC Name]
(17β)-17-(Glycoloyloxy)estra-1,3,5(10)-trien-3-yl-benzoat [German] [ACD/IUPAC Name]
Acetic acid, 2-hydroxy-, (17β)-3-(benzoyloxy)estra-1,3,5(10)-trien-17-yl ester [ACD/Index Name]
Benzoate de (17β)-17-(2-hydroxyacétoxy)estra-1,3,5(10)-trién-3-yle [French] [ACD/IUPAC Name]
(8R,9S,13S,14S,17S)-17-(2-hydroxyacetoxy)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl benzoate
(8S,9S,13S,14S,17S)-17-(2-HYDROXYACETYL)OXY-13-METHYL-6,7,8,9,11,12,1 4,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-3-YL] BENZOATE
75219-61-3 [RN]
Estra-1,3,5(10)-triene-3,17-diol, (17-β)-, 3-benzoate 17-(hydroxyacetate)

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

KM 2404 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 580.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 193.2±23.6 °C
    Index of Refraction: 1.616
    Molar Refractivity: 120.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.89
    ACD/LogD (pH 5.5): 5.17
    ACD/BCF (pH 5.5): 5013.71
    ACD/KOC (pH 5.5): 15494.10
    ACD/LogD (pH 7.4): 5.17
    ACD/BCF (pH 7.4): 5013.70
    ACD/KOC (pH 7.4): 15494.05
    Polar Surface Area: 73 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 56.9±5.0 dyne/cm
    Molar Volume: 343.2±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-013  (Modified Grain method)
    Subcooled liquid VP: 4.91E-011 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):  0.3143
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -6.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1013
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5226  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5217
   Biowin6 (MITI Non-Linear Model):   0.2008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3054
 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):  6.55E-009 Pa (4.91E-011 mm Hg)
  Log Koa (Koawin est  ): 11.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  458 
       Octanol/air (Koa) model:  0.0743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.856 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1689 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.288E+004
      Log Koc:  4.723 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.144E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.741  days   
  Kb Half-Life at pH 7:      37.413  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.512 (BCF = 325.1)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.443E+005  hours   (6011 days)
    Half-Life from Model Lake : 1.574E+006  hours   (6.558E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.175           9.11         1000       
   Water     10.3            900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  24.6            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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