ChemSpider 2D Image | (5S)-5-[(1E,3E)-1,3-Dodecadien-1-yl]-5-methyl-3-methylenedihydro-2(3H)-furanone | C18H28O2

(5S)-5-[(1E,3E)-1,3-Dodecadien-1-yl]-5-methyl-3-methylenedihydro-2(3H)-furanone

  • Molecular FormulaC18H28O2
  • Average mass276.414 Da
  • Monoisotopic mass276.208923 Da
  • ChemSpider ID556862
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

(5S)-5-[(1E,3E)-1,3-Dodecadien-1-yl]-5-methyl-3-methylendihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(5S)-5-[(1E,3E)-1,3-Dodecadien-1-yl]-5-methyl-3-methylenedihydro-2(3H)-furanone [ACD/IUPAC Name]
(5S)-5-[(1E,3E)-1,3-Dodécadién-1-yl]-5-méthyl-3-méthylènedihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
(5S)-5-[(1E,3E)-Dodeca-1,3-dien-1-yl]-5-methyl-3-methylenedihydrofuran-2(3H)-one
2(3H)-Furanone, 5-[(1E,3E)-1,3-dodecadien-1-yl]dihydro-5-methyl-3-methylene-, (5S)- [ACD/Index Name]
2(3H)-furanone, 5-[(1E,3E)-1,3-dodecadienyl]dihydro-5-methyl-3-methylene-, (5S)-
(S)-(+)-plakolide A
(S)-plakolide A
5-Dodeca-1,3-dienyl-5-methyl-3-methylene-dihydro-furan-2-one
plakolide A

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

Density: 0.9±0.1 g/cm3
Boiling Point: 403.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 170.3±25.9 °C
Index of Refraction: 1.492
Molar Refractivity: 84.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 34601.23
ACD/KOC (pH 5.5): 61754.07
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34601.23
ACD/KOC (pH 7.4): 61754.07
Polar Surface Area: 26 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 34.0±5.0 dyne/cm
Molar Volume: 291.6±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-006  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  0.1398
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045163 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.794E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -1.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7146
   Biowin2 (Non-Linear Model)     :   0.9639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8147  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7935  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7047
   Biowin6 (MITI Non-Linear Model):   0.6993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1824
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00296 Pa (2.22E-005 mm Hg)
  Log Koa (Koawin est  ): 7.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  3.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0353 
       Mackay model           :  0.075 
       Octanol/air (Koa) model:  0.000267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.4227 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.753 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.537E+004
      Log Koc:  4.404 

 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 = 2.880 (BCF = 758.8)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.0016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.305  hours
    Half-Life from Model Lake :      164.6  hours   (6.856 days)

 Removal In Wastewater Treatment:
    Total removal:              92.19  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    90.07  percent
    Total to Air:                1.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0823          1.12         1000       
   Water     7.19            360          1000       
   Soil      43.9            720          1000       
   Sediment  48.8            3.24e+003    0          
     Persistence Time: 789 hr




                    

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