ChemSpider 2D Image | Barrelin | C15H20O4

Barrelin

  • Molecular FormulaC15H20O4
  • Average mass264.317 Da
  • Monoisotopic mass264.136169 Da
  • ChemSpider ID85062
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3S,3aS,5aR,9R,9aS,9bS)-3a,5,5a,9,9a,9b-Hexahydro-9-hydroxy-3,5a,9-trimethylnaphtho[1,2-b]furan-2,6(3H,4H)-dione
(3S,3aS,5aR,9R,9aS,9bS)-9-Hydroxy-3,5a,9-trimethyl-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3H,4H)-dion [German] [ACD/IUPAC Name]
(3S,3aS,5aR,9R,9aS,9bS)-9-Hydroxy-3,5a,9-trimethyl-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione [ACD/IUPAC Name]
(3S,3aS,5aR,9R,9aS,9bS)-9-Hydroxy-3,5a,9-triméthyl-3a,5,5a,9,9a,9b-hexahydronaphto[1,2-b]furane-2,6(3H,4H)-dione [French] [ACD/IUPAC Name]
3162-56-9 [RN]
Barrelin
Judaicin
Judaicin (eudesmane naphthofuran)
MFCD01726765
naphtho[1,2-b]furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, (3aS,5aR,9R,9aS,9bS)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09600 [DBID]
ZINC03881676 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 449.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±6.0 kJ/mol
    Flash Point: 168.9±22.2 °C
    Index of Refraction: 1.534
    Molar Refractivity: 68.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.25
    ACD/LogD (pH 5.5): 1.00
    ACD/BCF (pH 5.5): 3.40
    ACD/KOC (pH 5.5): 83.58
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 3.40
    ACD/KOC (pH 7.4): 83.58
    Polar Surface Area: 64 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 220.1±3.0 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) =  0.23
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  401.69  (Adapted Stein & Brown method)
        Melting Pt (deg C):  150.57  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.7E-009  (Modified Grain method)
        Subcooled liquid VP: 1.65E-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):  4.049e+004
           log Kow used: 0.23 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  216.38 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Vinyl/Allyl Ketones
           Vinyl/Allyl Alcohols
    
     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]:  7.473E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.23  (KowWin est)
      Log Kaw used:  -9.919  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.149
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4349
       Biowin2 (Non-Linear Model)     :   0.3625
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3085  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3662  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6253
       Biowin6 (MITI Non-Linear Model):   0.2775
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5204
     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):  2.2E-005 Pa (1.65E-007 mm Hg)
      Log Koa (Koawin est  ): 10.149
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.136 
           Octanol/air (Koa) model:  0.00346 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.831 
           Mackay model           :  0.916 
           Octanol/air (Koa) model:  0.217 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  99.1608 E-12 cm3/molecule-sec
          Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.294 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  16.27
          Log Koc:  1.212 
    
     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: 0.23 (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       0.000282        2.55         1000       
       Water     45.3            900          1000       
       Soil      54.6            1.8e+003     1000       
       Sediment  0.0885          8.1e+003     0          
         Persistence Time: 987 hr
    
    
    
    
                        

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