ChemSpider 2D Image | 2(5H)-Furanone, 4-(8-hydroxy-1-nonenyl)-3-methyl-, (E)- | C14H22O3

2(5H)-Furanone, 4-(8-hydroxy-1-nonenyl)-3-methyl-, (E)-

  • Molecular FormulaC14H22O3
  • Average mass238.323 Da
  • Monoisotopic mass238.156891 Da
  • ChemSpider ID4940927
  • Double-bond stereo - Double-bond stereo


More details:






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

2(5H)-Furanone, 4-(8-hydroxy-1-nonenyl)-3-methyl-, (E)-
2(5H)-Furanone, 4-[(1E)-8-hydroxy-1-nonen-1-yl]-3-methyl- [ACD/Index Name]
4-[(1E)-8-Hydroxy-1-nonen-1-yl]-3-methyl-2(5H)-furanon [German] [ACD/IUPAC Name]
4-[(1E)-8-Hydroxy-1-nonen-1-yl]-3-methyl-2(5H)-furanone [ACD/IUPAC Name]
4-[(1E)-8-Hydroxy-1-nonén-1-yl]-3-méthyl-2(5H)-furanone [French] [ACD/IUPAC Name]
148077-11-6 [RN]
4-[(1E)-8-HYDROXYNON-1-EN-1-YL]-3-METHYL-5H-FURAN-2-ONE
Appenolide B

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

AIDS027833 [DBID]
AIDS-027833 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 418.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.6±6.0 kJ/mol
Flash Point: 176.2±16.8 °C
Index of Refraction: 1.550
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.43
ACD/KOC (pH 5.5): 671.03
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.43
ACD/KOC (pH 7.4): 671.03
Polar Surface Area: 47 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 218.3±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-007  (Modified Grain method)
    Subcooled liquid VP: 8.7E-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):  398.4
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-008  atm-m3/mole
   Group Method:   4.25E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -5.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9670
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9727  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8623  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7373
   Biowin6 (MITI Non-Linear Model):   0.8139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6786
 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):  0.000116 Pa (8.7E-007 mm Hg)
  Log Koa (Koawin est  ): 8.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  0.000113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.483 
       Mackay model           :  0.674 
       Octanol/air (Koa) model:  0.00896 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.5524 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.193 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.669983 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   Fraction sorbed to airborne particulates (phi): 0.579 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.1
      Log Koc:  1.800 

 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 = 1.417 (BCF = 26.11)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.127E+005  hours   (8861 days)
    Half-Life from Model Lake :  2.32E+006  hours   (9.668E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.00662         0.0652       1000       
   Water     25.9            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.275           3.24e+003    0          
     Persistence Time: 460 hr




                    

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