ChemSpider 2D Image | CSID:19993030 | C18H22O3

  • Molecular FormulaC18H22O3
  • Average mass286.366 Da
  • Monoisotopic mass286.156891 Da
  • ChemSpider ID19993030
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(4R)-5,10-secoestra-4,5-diene-3,10,17-trione
60398-18-7 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 477.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 206.9±23.9 °C
Index of Refraction: 1.537
Molar Refractivity: 79.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.21
ACD/KOC (pH 5.5): 128.63
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.21
ACD/KOC (pH 7.4): 128.63
Polar Surface Area: 51 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 34.4±5.0 dyne/cm
Molar Volume: 254.8±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-007  (Modified Grain method)
    Subcooled liquid VP: 8.51E-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):  579.6
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.64 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 :   1.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.321E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -9.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4478
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2868  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4692
   Biowin6 (MITI Non-Linear Model):   0.1826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6222
 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):  0.00113 Pa (8.51E-006 mm Hg)
  Log Koa (Koawin est  ): 10.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00264 
       Octanol/air (Koa) model:  0.0175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0872 
       Mackay model           :  0.175 
       Octanol/air (Koa) model:  0.584 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.7965 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.398 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.097500 E-17 cm3/molecule-sec
      Half-Life =    11.754 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1550
      Log Koc:  3.190 

 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 = 0.567 (BCF = 3.688)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.476E+007  hours   (2.698E+006 days)
    Half-Life from Model Lake : 7.064E+008  hours   (2.943E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.000186        2.77         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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