ChemSpider 2D Image | Isoplumericin | C15H14O6

Isoplumericin

  • Molecular FormulaC15H14O6
  • Average mass290.268 Da
  • Monoisotopic mass290.079041 Da
  • ChemSpider ID4444875

  • 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

(3Z,3aS,4aR,7aS,9aS,9bS)-3-Éthylidène-2-oxo-3,3a,7a,9b-tétrahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]indène-7-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H,4aH-1,4,5-Trioxadicyclopent[a,hi]indene-7-carboxylic acid, 3-ethylidene-3,3a,7a,9b-tetrahydro-2-oxo-, methyl ester, (3Z,3aS,4aR,7aS,9aS,9bS)- [ACD/Index Name]
31298-76-7 [RN]
Isoplumericin
Methyl (3Z,3aS,4aR,7aS,9aS,9bS)-3-ethylidene-2-oxo-3,3a,7a,9b-tetrahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]indene-7-carboxylate [ACD/IUPAC Name]
Methyl-(3Z,3aS,4aR,7aS,9aS,9bS)-3-ethyliden-2-oxo-3,3a,7a,9b-tetrahydro-2H,4aH-1,4,5-trioxadicyclopenta[a,hi]inden-7-carboxylat [German] [ACD/IUPAC Name]
2H,4AH-1,4,5-TRIOXADICYCLOPENT[A,HI]INDENE-7-CARBOXYLICACID, 3-ETHYLIDENE-3,3A,7A,9B-TETRAHYDRO-2-OXO-, METHYL ESTER,(3Z,3AS,4AR,7AS,9AS,9BS)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463014/

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

C09787 [DBID]
  • Miscellaneous

    • Compound Source:

      Himatanthus sucuuba (Apocynaceae) Susan Richardson [Structure found in ChemSpider, confirmed from ChEMBL]
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ChEMBL]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 510.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 230.5±30.2 °C
Index of Refraction: 1.606
Molar Refractivity: 69.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.93
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.69
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.69
Polar Surface Area: 71 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 202.1±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) =  -1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-007  (Modified Grain method)
    Subcooled liquid VP: 6.25E-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):  3.824e+005
       log Kow used: -1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51594 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.176E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.68  (KowWin est)
  Log Kaw used:  -9.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0791
   Biowin2 (Non-Linear Model)     :   0.1771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6087  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6820
   Biowin6 (MITI Non-Linear Model):   0.2419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0356
 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):  0.000833 Pa (6.25E-006 mm Hg)
  Log Koa (Koawin est  ): 7.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0036 
       Octanol/air (Koa) model:  5.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.115 
       Mackay model           :  0.224 
       Octanol/air (Koa) model:  0.000422 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.2655 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.218750 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.934 Hrs
   Fraction sorbed to airborne particulates (phi): 0.169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.191E+007  hours   (1.746E+006 days)
    Half-Life from Model Lake : 4.572E+008  hours   (1.905E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000384        0.937        1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 970 hr

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