ChemSpider 2D Image | (17beta)-17-Hydroxyestra-1,3,5(10)-trien-3-yl 2-acetoxybenzoate | C27H30O5

(17β)-17-Hydroxyestra-1,3,5(10)-trien-3-yl 2-acetoxybenzoate

  • Molecular FormulaC27H30O5
  • Average mass434.524 Da
  • Monoisotopic mass434.209320 Da
  • ChemSpider ID159276
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(17β)-17-Hydroxyestra-1,3,5(10)-trien-3-yl 2-acetoxybenzoate [ACD/IUPAC Name]
(17β)-17-Hydroxyestra-1,3,5(10)-trien-3-yl-2-acetoxybenzoat [German] [ACD/IUPAC Name]
2-Acétoxybenzoate de (17β)-17-hydroxyestra-1,3,5(10)-trién-3-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(acetyloxy)-, (17β)-17-hydroxyestra-1,3,5(10)-trien-3-yl ester [ACD/Index Name]
(8R,9S,13S,14S,17S)-17-Hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl 2-acetoxybenzoate
[(8S,9S,13S,14S,17S)-17-HYDROXY-13-METHYL-6,7,8,9,11,12,14,15,16,17-DECAHYDROCYCLOPENTA[A]PHENANTHREN-3-YL] 2-ACETYLOXYBENZOATE
111111-98-9 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 592.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 198.0±23.6 °C
Index of Refraction: 1.594
Molar Refractivity: 120.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3610.69
ACD/KOC (pH 5.5): 12249.46
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3610.69
ACD/KOC (pH 7.4): 12249.46
Polar Surface Area: 73 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 355.3±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-013  (Modified Grain method)
    Subcooled liquid VP: 6.41E-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):  0.2814
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.514E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -9.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9732
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3175  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4645
   Biowin6 (MITI Non-Linear Model):   0.1288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5337
 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):  8.55E-009 Pa (6.41E-011 mm Hg)
  Log Koa (Koawin est  ): 14.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  351 
       Octanol/air (Koa) model:  70.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8224 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.164 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    :  4.524E+004
      Log Koc:  4.656 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.493E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.371  days   
  Kb Half-Life at pH 7:      53.714  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.205 (BCF = 1604)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.22E+008  hours   (5.085E+006 days)
    Half-Life from Model Lake : 1.331E+009  hours   (5.548E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.142           8.33         1000       
   Water     9.72            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  25.9            8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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