ChemSpider 2D Image | MELAMPODIN | C21H24O9

MELAMPODIN

  • Molecular FormulaC21H24O9
  • Average mass420.410 Da
  • Monoisotopic mass420.142029 Da
  • ChemSpider ID4444818
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1aR,2E,4S,5S,5aS,8aR,9E,10aS)-5-({[(2R,3R)-2,3-Diméthyl-2-oxiranyl]carbonyl}oxy)-4-hydroxy-10-méthyl-6-méthylène-7-oxo-1a,4,5,5a,6,7,8a,10a-octahydrooxiréno[7,8]cyclodéca[1,2-b]furane-3-carboxylate d e méthyle [French] [ACD/IUPAC Name]
MELAMPODIN
Methyl (1aR,2E,4S,5S,5aS,8aR,9E,10aS)-5-({[(2R,3R)-2,3-dimethyl-2-oxiranyl]carbonyl}oxy)-4-hydroxy-10-methyl-6-methylene-7-oxo-1a,4,5,5a,6,7,8a,10a-octahydrooxireno[7,8]cyclodeca[1,2-b]furan-3-carboxy late [ACD/IUPAC Name]
Methyl-(1aR,2E,4S,5S,5aS,8aR,9E,10aS)-5-({[(2R,3R)-2,3-dimethyl-2-oxiranyl]carbonyl}oxy)-4-hydroxy-10-methyl-6-methylen-7-oxo-1a,4,5,5a,6,7,8a,10a-octahydrooxireno[7,8]cyclodeca[1,2-b]furan-3-carboxyl at [German] [ACD/IUPAC Name]
Oxireno[7,8]cyclodeca[1,2-b]furan-3-carboxylic acid, 5-[[[(2R,3R)-2,3-dimethyloxiranyl]carbonyl]oxy]-1a,4,5,5a,6,7,8a,10a-octahydro-4-hydroxy-10-methyl-6-methylene-7-oxo-, methyl ester, (1aR,2E,4S,5S, 5aS,8aR,9E,10aS)- [ACD/Index Name]
35852-26-7 [RN]
melampodin A

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

C09500 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 590.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.1±6.0 kJ/mol
Flash Point: 205.6±23.6 °C
Index of Refraction: 1.577
Molar Refractivity: 100.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.13
ACD/KOC (pH 5.5): 59.76
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.13
ACD/KOC (pH 7.4): 59.76
Polar Surface Area: 124 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 303.1±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-012  (Modified Grain method)
    Subcooled liquid VP: 8.31E-011 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):  2884
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7702 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.129E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -15.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3500
   Biowin2 (Non-Linear Model)     :   0.8597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6212  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8846  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8378
   Biowin6 (MITI Non-Linear Model):   0.1420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2994
 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):  1.11E-008 Pa (8.31E-011 mm Hg)
  Log Koa (Koawin est  ): 16.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  271 
       Octanol/air (Koa) model:  5.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.2221 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    51.531250 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     32.024 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.76
      Log Koc:  1.443 

 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: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.531E+014  hours   (1.471E+013 days)
    Half-Life from Model Lake : 3.852E+015  hours   (1.605E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.61e-007       0.404        1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr




                    

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