ChemSpider 2D Image | Parthenin | C15H18O4

Parthenin

  • Molecular FormulaC15H18O4
  • Average mass262.301 Da
  • Monoisotopic mass262.120514 Da
  • ChemSpider ID390756
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3aS,6S,6aS,9aS,9bR)-6a-Hydroxy-6,9a-dimethyl-3-methylen-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dion [German] [ACD/IUPAC Name]
(3aS,6S,6aS,9aS,9bR)-6a-Hydroxy-6,9a-dimethyl-3-methylene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione [ACD/IUPAC Name]
(3aS,6S,6aS,9aS,9bR)-6a-Hydroxy-6,9a-diméthyl-3-méthylène-3,3a,4,5,6,6a,9a,9b-octahydroazuléno[4,5-b]furane-2,9-dione [French] [ACD/IUPAC Name]
(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione
1,6b-Dihydroxy-4-oxo-10aH-ambrosa-2,11(13)-dien-12-oic Acid g-Lactone
508-59-8 [RN]
Azuleno[4,5-b]furan-2,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6a-hydroxy-6,9a-dimethyl-3-methylene-, (3aS,6S,6aS,9aS,9bR)- [ACD/Index Name]
parthenicin
Parthenin
(3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylene-3,3a,4,5,6,6a-hexahydroazuleno[4,5-b]furan-2,9(9aH,9bH)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

982DJP4W6A [DBID]
C09523 [DBID]
UNII:982DJP4W6A [DBID]
UNII-982DJP4W6A [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 466.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.0±6.0 kJ/mol
Flash Point: 177.3±22.2 °C
Index of Refraction: 1.569
Molar Refractivity: 68.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.12
ACD/KOC (pH 5.5): 78.63
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.12
ACD/KOC (pH 7.4): 78.63
Polar Surface Area: 64 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 208.5±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) =  0.22
    Log Kow (Exper. database match) =  0.77
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-009  (Modified Grain method)
    MP  (exp database):  164.5 deg C
    Subcooled liquid VP: 1.6E-007 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):  1.438e+004
       log Kow used: 0.77 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  217.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.409E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (exp database)
  Log Kaw used:  -10.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4358
   Biowin2 (Non-Linear Model)     :   0.3691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3130  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6308
   Biowin6 (MITI Non-Linear Model):   0.3248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6273
 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):  2.13E-005 Pa (1.6E-007 mm Hg)
  Log Koa (Koawin est  ): 11.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  0.0256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  0.672 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.8893 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.382 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.877 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.27
      Log Koc:  1.237 

 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: 0.77 (expkow database)

 Volatilization from Water:
    Henry LC:  1.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.871E+008  hours   (2.863E+007 days)
    Half-Life from Model Lake : 7.496E+009  hours   (3.123E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000188        2.44         1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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