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)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4520851/
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    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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