ChemSpider 2D Image | Deoxyelephantopin | C19H20O6

Deoxyelephantopin

  • Molecular FormulaC19H20O6
  • Average mass344.358 Da
  • Monoisotopic mass344.125977 Da
  • ChemSpider ID4884617

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,4R,8R,9E,12R)-10-Methyl-5-methylen-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-ylmethacrylat [German] [ACD/IUPAC Name]
(3S,4R,8R,9E,12R)-10-Methyl-5-methylene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl methacrylate [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-, (3aR,4S,9R,11E,12aR)-2,3,3a,4,5,9,10,12a-octahydro-11-methyl-3-methylene-2,7-dioxo-7H-9,6-methenofuro[2,3-f]oxacycloundecin-4-yl ester [ACD/Index Name]
Deoxyelephantopin
Méthacrylate de (3S,4R,8R,9E,12R)-10-méthyl-5-méthylène-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadéca-1(15),9-dién-3-yle [French] [ACD/IUPAC Name]
29307-03-7 [RN]
deoxy-elephantopin

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

C09388 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 584.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 258.1±30.2 °C
Index of Refraction: 1.556
Molar Refractivity: 87.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.67
ACD/KOC (pH 5.5): 237.94
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.67
ACD/KOC (pH 7.4): 237.94
Polar Surface Area: 79 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 273.1±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-010  (Modified Grain method)
    Subcooled liquid VP: 4.94E-008 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):  201.9
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.080E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -7.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1061
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8588  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0378  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8460
   Biowin6 (MITI Non-Linear Model):   0.5220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6691
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.59E-006 Pa (4.94E-008 mm Hg)
  Log Koa (Koawin est  ): 9.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  0.00112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.0822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.3260 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.767 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.668751 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.332 Min
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.807E+004
      Log Koc:  4.257 

 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 = 0.671 (BCF = 4.69)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.364E+006  hours   (1.402E+005 days)
    Half-Life from Model Lake :  3.67E+007  hours   (1.529E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.0344          0.39         1000       
   Water     32              360          1000       
   Soil      67.8            720          1000       
   Sediment  0.0917          3.24e+003    0          
     Persistence Time: 453 hr

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