ChemSpider 2D Image | burrodin | C15H20O4

burrodin

  • Molecular FormulaC15H20O4
  • Average mass264.317 Da
  • Monoisotopic mass264.136169 Da
  • ChemSpider ID154259

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3aR,4aS,7S,7aS,8S,9aR)-7-Hydroxy-4a,8-dimethyl-3-methylendecahydroazuleno[6,5-b]furan-2,5-dion [German] [ACD/IUPAC Name]
(3aR,4aS,7S,7aS,8S,9aR)-7-Hydroxy-4a,8-dimethyl-3-methylenedecahydroazuleno[6,5-b]furan-2,5-dione [ACD/IUPAC Name]
(3aR,4aS,7S,7aS,8S,9aR)-7-Hydroxy-4a,8-diméthyl-3-méthylènedécahydroazuléno[6,5-b]furane-2,5-dione [French] [ACD/IUPAC Name]
20555-02-6 [RN]
Azuleno(6,5-b)furan-2,5-dione, decahydro-7-hydroxy-4a,8-dimethyl-3-methylene-, (3aR,4aS,7S,7aS,8S,9aR)-
Azuleno[6,5-b]furan-2,5-dione, decahydro-7-hydroxy-4a,8-dimethyl-3-methylene-, (3aR,4aS,7S,7aS,8S,9aR)- [ACD/Index Name]
burrodin
(3aR,4aS,7S,7aS,8S,9aR)-7-hydroxy-4a,8-dimethyl-3-methylene-decahydroazuleno(6,5-b)furan-2,5-dione
(3aR,4aS,7S,7aS,8S,9aR)-7-hydroxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione
10αH-Ambros-11(13)-en-12-oic acid, 2α,8β-dihydroxy-4-oxo-, γ-lactone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS114266 [DBID]
AIDS-114266 [DBID]
  • Miscellaneous

    • Chemical Class:

      A pseudoguaianolide that is decahydroazuleno[6,5-<ital>b</ital>]furan-2(3<element>H</element>)-one substituted by a hydroxy group a position 7, an oxo group at position 5, methyl groups at positions 4 a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of <ital>Inula hupehensis</ital>. ChEBI CHEBI:69343
      A pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group a position 7, an oxo group at position 5, methyl groups at positions 4; a and 8 and a methylidene grou p at position 3. It has been isolated from the aerial parts of Inula hupehensis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69343
      A pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group a position 7, an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. ChEBI CHEBI:69343

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

Density: 1.2±0.1 g/cm3
Boiling Point: 457.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±6.0 kJ/mol
Flash Point: 172.3±22.2 °C
Index of Refraction: 1.545
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: 0.22
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.68
ACD/KOC (pH 5.5): 50.55
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.68
ACD/KOC (pH 7.4): 50.55
Polar Surface Area: 64 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 216.0±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-009  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  5.088e+004
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1608.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.636E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -9.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7775
   Biowin2 (Non-Linear Model)     :   0.9069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6806  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7506
   Biowin6 (MITI Non-Linear Model):   0.4343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0544
 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):  1.36E-005 Pa (1.02E-007 mm Hg)
  Log Koa (Koawin est  ): 10.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  0.00262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  0.174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.2631 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.095 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): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.74
      Log Koc:  1.249 

 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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.227E+008  hours   (1.344E+007 days)
    Half-Life from Model Lake :  3.52E+009  hours   (1.467E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000433        3.57         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 983 hr

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