ChemSpider 2D Image | Estra-4,6-diene-3,17-dione | C18H22O2

Estra-4,6-diene-3,17-dione

  • Molecular FormulaC18H22O2
  • Average mass270.366 Da
  • Monoisotopic mass270.161987 Da
  • ChemSpider ID114178
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

13209-45-5 [RN]
Estra-4,6-dien-3,17-dion [German] [ACD/IUPAC Name]
Estra-4,6-diene-3,17-dione [ACD/Index Name] [ACD/IUPAC Name]
Estra-4,6-diène-3,17-dione [French] [ACD/IUPAC Name]
4,6-estradiene-3,17-dione

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

Density: 1.2±0.1 g/cm3
Boiling Point: 453.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 168.8±25.7 °C
Index of Refraction: 1.574
Molar Refractivity: 77.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.42
ACD/KOC (pH 5.5): 429.05
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.42
ACD/KOC (pH 7.4): 429.05
Polar Surface Area: 34 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 233.2±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-006  (Modified Grain method)
    Subcooled liquid VP: 5.01E-005 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):  298.8
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.015 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.798E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -6.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4486
   Biowin2 (Non-Linear Model)     :   0.0305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3446  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3980
   Biowin6 (MITI Non-Linear Model):   0.0991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1443
 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):  0.00668 Pa (5.01E-005 mm Hg)
  Log Koa (Koawin est  ): 8.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000449 
       Octanol/air (Koa) model:  3.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.016 
       Mackay model           :  0.0347 
       Octanol/air (Koa) model:  0.00296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.9907 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.0253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1694
      Log Koc:  3.229 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.909 (BCF = 8.105)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.838E+004  hours   (2016 days)
    Half-Life from Model Lake : 5.279E+005  hours   (2.2E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.0247          0.491        1000       
   Water     28              900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 890 hr




                    

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