ChemSpider 2D Image | 10-Hydroperoxyestr-4-ene-3,17-dione | C18H24O4

10-Hydroperoxyestr-4-ene-3,17-dione

  • Molecular FormulaC18H24O4
  • Average mass304.381 Da
  • Monoisotopic mass304.167450 Da
  • ChemSpider ID19986717

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

10-Hydroperoxyestr-4-en-3,17-dion [German] [ACD/IUPAC Name]
10-Hydroperoxyestr-4-ene-3,17-dione [ACD/IUPAC Name]
10-Hydroperoxyestr-4-ène-3,17-dione [French] [ACD/IUPAC Name]
10β-Hydroperoxy-4-estrene-3,17-dione
Estr-4-ene-3,17-dione, 10-hydroperoxy- [ACD/Index Name]
10-hydroperoxy-4-estrene-3,17-dione
2135-57-1 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 502.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.8±6.0 kJ/mol
Flash Point: 183.2±23.6 °C
Index of Refraction: 1.575
Molar Refractivity: 80.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.52
ACD/KOC (pH 5.5): 302.65
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.52
ACD/KOC (pH 7.4): 302.64
Polar Surface Area: 64 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 243.1±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.14E-008  (Modified Grain method)
    Subcooled liquid VP: 2.3E-006 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):  1587
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.550E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -9.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2484
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0573  (months      )
   Biowin4 (Primary Survey Model) :   3.0573  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3790
   Biowin6 (MITI Non-Linear Model):   0.0958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6110
 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):  0.000307 Pa (2.3E-006 mm Hg)
  Log Koa (Koawin est  ): 10.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00978 
       Octanol/air (Koa) model:  0.0239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.261 
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  0.657 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5026 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.35 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5203
      Log Koc:  3.716 

 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 = 0.078 (BCF = 1.197)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.975E+008  hours   (1.656E+007 days)
    Half-Life from Model Lake : 4.336E+009  hours   (1.807E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       3.98e-005       2.05         1000       
   Water     43.1            1.44e+003    1000       
   Soil      56.8            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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