ChemSpider 2D Image | Propyl levulinate | C8H14O3

Propyl levulinate

  • Molecular FormulaC8H14O3
  • Average mass158.195 Da
  • Monoisotopic mass158.094299 Da
  • ChemSpider ID191778

More details:

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

1766591 [Beilstein]
3OV2V1 [WLN]
4-Oxopentanoate de propyle [French] [ACD/IUPAC Name]
645-67-0 [RN]
Pentanoic acid, 4-oxo-, propyl ester [ACD/Index Name]
Propyl 4-oxopentanoate [ACD/IUPAC Name]
Propyl levulinate [ACD/IUPAC Name]
Propyl-4-oxopentanoat [German] [ACD/IUPAC Name]
4480
4-Ketovaleric acid propyl ester
More...

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

V2C79957U4 [DBID]
FEMA 4480 [DBID]
NSC4876 [DBID]
UNII:V2C79957U4 [DBID]
UNII-V2C79957U4 [DBID]
  • References
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1120 (estimated with error: 89) NIST Spectra mainlib_285526

    • Retention Index (Normal Alkane):

      1125 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 645670; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1064 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 645670; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1663 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 645670; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 221.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 88.3±19.9 °C
Index of Refraction: 1.421
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.58
ACD/KOC (pH 5.5): 68.54
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.58
ACD/KOC (pH 7.4): 68.54
Polar Surface Area: 43 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 161.2±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.22  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.508e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-007  atm-m3/mole
   Group Method:   4.15E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.037E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -4.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8532
   Biowin2 (Non-Linear Model)     :   0.9877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9673  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8262  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9015
   Biowin6 (MITI Non-Linear Model):   0.9524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5609
 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):  27.1 Pa (0.203 mm Hg)
  Log Koa (Koawin est  ): 5.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-007 
       Octanol/air (Koa) model:  1.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4E-006 
       Mackay model           :  8.87E-006 
       Octanol/air (Koa) model:  1.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2470 E-12 cm3/molecule-sec
      Half-Life =     2.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.789E-002  L/mol-sec
  Kb Half-Life at pH 8:     211.730  days   
  Kb Half-Life at pH 7:       5.797  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.775E+004  hours   (739.4 days)
    Half-Life from Model Lake : 1.937E+005  hours   (8071 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.776           48.9         1000       
   Water     37.7            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.073           3.24e+003    0          
     Persistence Time: 531 hr

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