ChemSpider 2D Image | 5-Pentyl-2(5H)-furanone | C9H14O2

5-Pentyl-2(5H)-furanone

  • Molecular FormulaC9H14O2
  • Average mass154.206 Da
  • Monoisotopic mass154.099380 Da
  • ChemSpider ID80829

More details:






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

2(5H)-Furanone, 5-pentyl- [ACD/Index Name]
21963-26-8 [RN]
244-685-6 [EINECS]
2-nonenoic acid ?-lactone
2-NONENOIC ACID γ-LACTONE
4-Hydroxy-2-nonenoic acid lactone
4-Hydroxy-2-nonenoic acid γ-lactone
5-Pentyl-2(5H)-furanon [German] [ACD/IUPAC Name]
5-Pentyl-2(5H)-furanone [ACD/IUPAC Name]
5-Pentyl-2(5H)-furanone [French] [ACD/IUPAC Name]
More...

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

OZ464RW03R [DBID]
UNII:OZ464RW03R [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1345 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>5C/min =>100C =>10C/min =>190C =>30C/min => 250C(1min); CAS no: 21963268; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Beaulieu J.C.; Lea J.M., Characterization and semiquantitative analysis of volatiles in seedless watermelon varieties using solid-phase microextraction, J. Agric. Food Chem., 54, 2006, 7789-7793.) NIST Spectra nist ri
      1394 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C => 40C/min =>60C (1min) =>6C/min => 250C; CAS no: 21963268; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Lizarraga-Guerra, R.; Guth, H.; Lopez, M.G., Identification of the most potent odorants in huitlacoche (Ustilago maydis) and austern pilzen (Pleurotus sp.) by aroma extract dilution analysis and static head-space samples, J. Agric. Food Chem., 45, 1997, 1329-1332.) NIST Spectra nist ri
      2052 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C => 40C/min =>60C (1min) =>6C/min => 250C; CAS no: 21963268; Active phase: DB-FFAP; Carrier gas: He; Data type: Normal alkane RI; Authors: Lizarraga-Guerra, R.; Guth, H.; Lopez, M.G., Identification of the most potent odorants in huitlacoche (Ustilago maydis) and austern pilzen (Pleurotus sp.) by aroma extract dilution analysis and static head-space samples, J. Agric. Food Chem., 45, 1997, 1329-1332.) NIST Spectra nist ri
    • Retention Index (Linear):

      1358 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; CAS no: 21963268; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Xian Q.; Chen H.; Zou H.; Yin D., Chemical composition of essential oils of two submerged macrophytes, Ceratophyllum demersum L. and Vallisneria spiralis L., Flavour Fragr. J., 21, 2006, 524-526.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 269.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 107.1±16.1 °C
Index of Refraction: 1.461
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.15
ACD/KOC (pH 5.5): 557.23
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.15
ACD/KOC (pH 7.4): 557.23
Polar Surface Area: 26 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 156.6±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0105  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1871
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  193.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -2.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9567
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2969  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1233  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8200
   Biowin6 (MITI Non-Linear Model):   0.8989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6070
 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):  1.43 Pa (0.0107 mm Hg)
  Log Koa (Koawin est  ): 3.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-006 
       Octanol/air (Koa) model:  2.2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.59E-005 
       Mackay model           :  0.000168 
       Octanol/air (Koa) model:  1.76E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2787 E-12 cm3/molecule-sec
      Half-Life =     0.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.658 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.1
      Log Koc:  2.146 

 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 = 0.733 (BCF = 5.408)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.000198 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.939  hours
    Half-Life from Model Lake :        158  hours   (6.584 days)

 Removal In Wastewater Treatment:
    Total removal:              10.70  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                8.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.89            8.59         1000       
   Water     34.5            208          1000       
   Soil      62.5            416          1000       
   Sediment  0.0971          1.87e+003    0          
     Persistence Time: 194 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0105  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1871
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  193.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -2.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9567
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2969  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1233  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8200
   Biowin6 (MITI Non-Linear Model):   0.8989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6070
 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):  1.43 Pa (0.0107 mm Hg)
  Log Koa (Koawin est  ): 3.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-006 
       Octanol/air (Koa) model:  2.2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.59E-005 
       Mackay model           :  0.000168 
       Octanol/air (Koa) model:  1.76E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2787 E-12 cm3/molecule-sec
      Half-Life =     0.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.658 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.1
      Log Koc:  2.146 

 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 = 0.733 (BCF = 5.408)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.000198 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.939  hours
    Half-Life from Model Lake :        158  hours   (6.584 days)

 Removal In Wastewater Treatment:
    Total removal:              10.70  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                8.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.89            8.59         1000       
   Water     34.5            208          1000       
   Soil      62.5            416          1000       
   Sediment  0.0971          1.87e+003    0          
     Persistence Time: 194 hr




                    

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