ChemSpider 2D Image | ecklonialactone-E | C20H28O3

ecklonialactone-E

  • Molecular FormulaC20H28O3
  • Average mass316.435 Da
  • Monoisotopic mass316.203857 Da
  • ChemSpider ID8489163
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1aS,2aR,3S,16aS,16bR)-3-Ethyl-1a,2a,3,6,7,8,11,14,16a,16b-decahydrooxireno[3,4]cyclopenta[1,2-c]oxacyclohexadecin-5(2H)-on [German] [ACD/IUPAC Name]
(1aS,2aR,3S,16aS,16bR)-3-Ethyl-1a,2a,3,6,7,8,11,14,16a,16b-decahydrooxireno[3,4]cyclopenta[1,2-c]oxacyclohexadecin-5(2H)-one [ACD/IUPAC Name]
(1aS,2aR,3S,16aS,16bR)-3-Éthyl-1a,2a,3,6,7,8,11,14,16a,16b-décahydrooxiréno[3,4]cyclopenta[1,2-c]oxacyclohexadécin-5(2H)-one [French] [ACD/IUPAC Name]
ecklonialactone-E
Oxireno[3,4]cyclopent[1,2-c]oxacyclohexadecin-5(2H)-one, 3-ethyl-1a,2a,3,6,7,8,11,14,16a,16b-decahydro-, (1aS,2aR,3S,16aS,16bR)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 477.5±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: 205.8±23.3 °C
Index of Refraction: 1.491
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3186.68
ACD/KOC (pH 5.5): 11201.70
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3186.68
ACD/KOC (pH 7.4): 11201.70
Polar Surface Area: 39 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 312.9±3.0 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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-007  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  3.975
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -3.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4237
   Biowin2 (Non-Linear Model)     :   0.3027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6314  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3835
   Biowin6 (MITI Non-Linear Model):   0.0532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2669
 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):  0.000168 Pa (1.26E-006 mm Hg)
  Log Koa (Koawin est  ): 7.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  1.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.392 
       Mackay model           :  0.588 
       Octanol/air (Koa) model:  0.00127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.5497 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.692 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    60.000000 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.504 Min
   Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.133E+004
      Log Koc:  4.054 

 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 = 2.360 (BCF = 228.8)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      297.7  hours   (12.4 days)
    Half-Life from Model Lake :       3397  hours   (141.5 days)

 Removal In Wastewater Treatment:
    Total removal:              28.83  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.38  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0154          0.344        1000       
   Water     16.9            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  3.72            8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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