ChemSpider 2D Image | Confertin | C15H20O3

Confertin

  • Molecular FormulaC15H20O3
  • Average mass248.318 Da
  • Monoisotopic mass248.141251 Da
  • ChemSpider ID146834

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3aR,4aS,7aS,8S,9aR)-4a,8-Dimethyl-3-methylendecahydroazuleno[6,5-b]furan-2,5-dion [German] [ACD/IUPAC Name]
(3aR,4aS,7aS,8S,9aR)-4a,8-Dimethyl-3-methylenedecahydroazuleno[6,5-b]furan-2,5-dione [ACD/IUPAC Name]
(3aR,4aS,7aS,8S,9aR)-4a,8-Diméthyl-3-méthylènedécahydroazuléno[6,5-b]furane-2,5-dione [French] [ACD/IUPAC Name]
(3aR,4aS,7aS,8S,9aR)-Decahydro-4a,8-dimethyl-3-methyleneazuleno[6,5-b]furan-2,5-dione
19908-69-1 [RN]
Azuleno[6,5-b]furan-2,5-dione, decahydro-4a,8-dimethyl-3-methylene-, (3aR,4aS,7aS,8S,9aR)- [ACD/Index Name]
Confertin
(+)-confertin
(3aR-(3aα,4aβ,7aα,8β,9aα))-4a,8-dimethyl-3-methylene-decahydroazuleno(6,5-b)furan-2,5-dione
(3AR,4AS,7AS,8S,9AR)-4A,8-DIMETHYL-3-METHYLIDENEDECAHYDROAZULENO[6,5-B]FURAN-2,5-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09378 [DBID]
  • Miscellaneous

    • Chemical Class:

      A pseudoguaianolide that is decahydroazuleno[6,5-<ital>b</ital>]furan-2(3<element>H</element>)-one substituted by an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene grou p at position 3. It has been isolated from the aerial parts of <ital>Inula hupehensis</ital>. ChEBI CHEBI:3856
      A pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene grou; p at position 3. It has been i solated from the aerial parts of Inula hupehensis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3856
      A pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been iso lated from the aerial parts of Inula hupehensis. ChEBI CHEBI:3856

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

Density: 1.1±0.1 g/cm3
Boiling Point: 407.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 181.4±28.8 °C
Index of Refraction: 1.525
Molar Refractivity: 66.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.69
ACD/KOC (pH 5.5): 189.79
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.69
ACD/KOC (pH 7.4): 189.79
Polar Surface Area: 43 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 217.9±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-006  (Modified Grain method)
    Subcooled liquid VP: 3.84E-005 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):  938.1
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -5.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6264
   Biowin2 (Non-Linear Model)     :   0.7999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5560  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6443
   Biowin6 (MITI Non-Linear Model):   0.3916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3466
 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):  0.00512 Pa (3.84E-005 mm Hg)
  Log Koa (Koawin est  ): 7.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000586 
       Octanol/air (Koa) model:  3.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0207 
       Mackay model           :  0.0448 
       Octanol/air (Koa) model:  0.000266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1448 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.975 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  354.8
      Log Koc:  2.550 

 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 = 0.572 (BCF = 3.734)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+004  hours   (477 days)
    Half-Life from Model Lake :  1.25E+005  hours   (5209 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.237           4.77         1000       
   Water     36.2            900          1000       
   Soil      63.5            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 799 hr

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