ChemSpider 2D Image | Y14M23K44M | C24H30O6

Y14M23K44M

  • Molecular FormulaC24H30O6
  • Average mass414.491 Da
  • Monoisotopic mass414.204254 Da
  • ChemSpider ID19954661
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(16α,17β)-Estra-1(10),2,4-trien-3,16,17-triyl-triacetat [German] [ACD/IUPAC Name]
(16α,17β)-Estra-1(10),2,4-triene-3,16,17-triyl triacetate [ACD/IUPAC Name]
2284-32-4 [RN]
Estra-1(10),2,4-triene-3,16,17-triol, triacetate, (16α,17β)- [ACD/Index Name]
Estra-1,3,5(10)-triene-3,16-α,17-β-triol, triacetate (ester)
ESTRIOL TRIACETATE
Estriol, triacetate
Oestriol triacetate
Triacétate de (16α,17β)-estra-1(10),2,4-triène-3,16,17-triyle [French] [ACD/IUPAC Name]
Y14M23K44M
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 509.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 218.9±30.2 °C
Index of Refraction: 1.559
Molar Refractivity: 109.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1163.80
ACD/KOC (pH 5.5): 5446.98
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1163.80
ACD/KOC (pH 7.4): 5446.98
Polar Surface Area: 79 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 339.2±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-008  (Modified Grain method)
    Subcooled liquid VP: 5.22E-007 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):  0.3626
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.963E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -7.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9982
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3420  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6673
   Biowin6 (MITI Non-Linear Model):   0.3321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1126
 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):  6.96E-005 Pa (5.22E-007 mm Hg)
  Log Koa (Koawin est  ): 12.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0431 
       Octanol/air (Koa) model:  0.284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.609 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4657 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.533E+005
      Log Koc:  5.548 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.913E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.138  days   
  Kb Half-Life at pH 7:     101.378  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.759 (BCF = 574.3)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.828E+006  hours   (7.618E+004 days)
    Half-Life from Model Lake : 1.994E+007  hours   (8.31E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0125          9.35         1000       
   Water     10.2            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  7.5             8.1e+003     0          
     Persistence Time: 1.94e+003 hr




                    

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