ChemSpider 2D Image | Galanolactone | C20H30O3

Galanolactone

  • Molecular FormulaC20H30O3
  • Average mass318.450 Da
  • Monoisotopic mass318.219482 Da
  • ChemSpider ID9316811
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3E)-3-{2-[(1R,2S,4aS,8aS)-5,5,8a-Trimethyloctahydro-1H-spiro[naphthalene-2,2'-oxiran]-1-yl]ethyliden}dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3E)-3-{2-[(1R,2S,4aS,8aS)-5,5,8a-Trimethyloctahydro-1H-spiro[naphthalene-2,2'-oxiran]-1-yl]ethylidene}dihydro-2(3H)-furanone [ACD/IUPAC Name]
(3E)-3-{2-[(1R,2S,4aS,8aS)-5,5,8a-Triméthyloctahydro-1H-spiro[naphthalene-2,2'-oxiran]-1-yl]éthylidène}dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
115753-79-2 [RN]
2(3H)-Furanone, dihydro-3-[2-[(1R,2S,4aS,8aS)-octahydro-5,5,8a-trimethylspiro[naphthalene-2(1H),2'-oxiran]-1-yl]ethylidene]-, (3E)- [ACD/Index Name]
Galanolactone
(+)-Galanolactone
[115753-79-2] [RN]
2(3H)-Furanone,dihydro-3-[2-[(1R,2S,4aS,8aS)-octahydro-5,5,8a-trimethylspiro[naphthalene-2(1H),2'-oxiran]-1-yl]ethylidene]-,(3E)-
MFCD17214898

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 459.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 197.3±18.6 °C
    Index of Refraction: 1.537
    Molar Refractivity: 89.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 743.08
    ACD/KOC (pH 5.5): 3950.85
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 743.08
    ACD/KOC (pH 7.4): 3950.85
    Polar Surface Area: 39 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 41.2±5.0 dyne/cm
    Molar Volume: 287.2±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) =  4.63
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  411.10  (Adapted Stein & Brown method)
        Melting Pt (deg C):  157.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.98E-007  (Modified Grain method)
        Subcooled liquid VP: 4.46E-006 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):  1.054
           log Kow used: 4.63 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.86457 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Epoxides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.26E-006  atm-m3/mole
       Group Method:   2.08E-008  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  7.872E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.63  (KowWin est)
      Log Kaw used:  -4.288  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.918
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1290
       Biowin2 (Non-Linear Model)     :   0.0024
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9906  (months      )
       Biowin4 (Primary Survey Model) :   3.1472  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5523
       Biowin6 (MITI Non-Linear Model):   0.2724
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4195
     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):  0.000595 Pa (4.46E-006 mm Hg)
      Log Koa (Koawin est  ): 8.918
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00504 
           Octanol/air (Koa) model:  0.000203 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.154 
           Mackay model           :  0.288 
           Octanol/air (Koa) model:  0.016 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  57.9319 E-12 cm3/molecule-sec
          Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.216 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 Hrs
       Fraction sorbed to airborne particulates (phi): 0.221 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6797
          Log Koc:  3.832 
    
     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 = 2.869 (BCF = 739)
           log Kow used: 4.63 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:        831  hours   (34.63 days)
        Half-Life from Model Lake :       9216  hours   (384 days)
    
     Removal In Wastewater Treatment:
        Total removal:              62.67  percent
        Total biodegradation:        0.57  percent
        Total sludge adsorption:    62.07  percent
        Total to Air:                0.02  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0491          2.02         1000       
       Water     11.1            1.44e+003    1000       
       Soil      74.1            2.88e+003    1000       
       Sediment  14.8            1.3e+004     0          
         Persistence Time: 1.9e+003 hr
    
    
    
    
                        

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