ChemSpider 2D Image | 3,17-Diacetoxyestra-1(10),2,4-triene-2-carboxylic acid | C23H28O6

3,17-Diacetoxyestra-1(10),2,4-triene-2-carboxylic acid

  • Molecular FormulaC23H28O6
  • Average mass400.465 Da
  • Monoisotopic mass400.188599 Da
  • ChemSpider ID133454
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

3,17-Diacetoxyestra-1(10),2,4-trien-2-carbonsäure [German] [ACD/IUPAC Name]
3,17-Diacetoxyestra-1(10),2,4-triene-2-carboxylic acid [ACD/IUPAC Name]
3,17-Diacetoxyestra-1,3,5(10)-triene-2-carboxylic acid
Acide 3,17-diacétoxyestra-1(10),2,4-triène-2-carboxylique [French] [ACD/IUPAC Name]
Estra-1(10),2,4-triene-2-carboxylic acid, 3,17-bis(acetyloxy)- [ACD/Index Name]
estra-1,3,5(10)-triene-2-carboxylic acid, 3,17-bis(acetyloxy)-
3,17-diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid
3,17β-Diacetoxyestra-1,3,5(10)-trien-2-carboxylic acid
6563-87-7 [RN]
DETCA
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 527.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 177.9±23.6 °C
Index of Refraction: 1.582
Molar Refractivity: 104.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 33.60
ACD/KOC (pH 5.5): 129.91
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 2.02
ACD/KOC (pH 7.4): 7.82
Polar Surface Area: 90 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 313.2±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.35E-010  (Modified Grain method)
    Subcooled liquid VP: 6.43E-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):  0.3848
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -9.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0075
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3206  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7410
   Biowin6 (MITI Non-Linear Model):   0.4828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0033
 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):  8.57E-006 Pa (6.43E-008 mm Hg)
  Log Koa (Koawin est  ): 14.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.35 
       Octanol/air (Koa) model:  39.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.927 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0558 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3468
      Log Koc:  3.540 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.298E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.667  days   
  Kb Half-Life at pH 7:      96.671  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.126E+008  hours   (8.86E+006 days)
    Half-Life from Model Lake :  2.32E+009  hours   (9.666E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.000716        11.6         1000       
   Water     9.85            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  8.47            8.1e+003     0          
     Persistence Time: 2.01e+003 hr




                    

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