ChemSpider 2D Image | 4-Pentenyl Acetate | C7H12O2

4-Pentenyl Acetate

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID66710

More details:






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

1576-85-8 [RN]
216-413-6 [EINECS]
4-Penten-1-ol, acetate [ACD/Index Name]
4-Penten-1-yl acetate [ACD/IUPAC Name]
4-Penten-1-yl-acetat [German] [ACD/IUPAC Name]
4-Pentenyl Acetate
5-Acetoxy-1-pentene
Acétate de 4-pentén-1-yle [French] [ACD/IUPAC Name]
MFCD00008723 [MDL number]
Pent-4-en-1-yl acetate
More...

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

V4SIF0MABV [DBID]
09829_FLUKA [DBID]
110329_ALDRICH [DBID]
NSC102504 [DBID]
UNII:V4SIF0MABV [DBID]
UNII-V4SIF0MABV [DBID]
ZINC01674756 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      874 (estimated with error: 47) NIST Spectra mainlib_237690, replib_113076, replib_159215
    • Retention Index (Normal Alkane):

      1209 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C(5min) =>5C/min =>120C =>25C/min => 230C(5min); CAS no: 1576858; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mallouchos, A.; Skandamis, P.; Loukatos, P.; Komaitis, M.; Koutinas, A.; Kanellaki, M., Volatile compounds of wines produced by cells immobilized on grape skins, J. Agric. Food Chem., 51, 2003, 3060-3066.) NIST Spectra nist ri
    • Retention Index (Linear):

      861 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; CAS no: 1576858; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVI. Separation of Unsaturated Alcohols and Their Acetyl and Haloacetyl Derivatives on Capillary Columns Coated with SE-30 and OV-351, J. Chromatogr., 288, 1984, 329-346.) NIST Spectra nist ri
      901.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 1576858; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      890 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0 0C (8 min) -> (1 min) -> 50 0C (2 min) ^ 2.5 0C/min -> 100 0C ^ 6 0C/min -> 250 0C; CAS no: 1576858; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Bauchot, A.D.; Mottram, D.S.; Dodson, A.T.; John, P., Effect of aminocyclopropane-1-carboxylic acid oxidase antisense gene on the formation of volatile esters in cantaloupe charentais melon (Cv. Vedrandais), J. Agric. Food Chem., 46(11), 1998, 4787-4792.) NIST Spectra nist ri
      1204 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; CAS no: 1576858; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVI. Separation of Unsaturated Alcohols and Their Acetyl and Haloacetyl Derivatives on Capillary Columns Coated with SE-30 and OV-351, J. Chromatogr., 288, 1984, 329-346.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 145.0±0.0 °C at 760 mmHg
Vapour Pressure: 5.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.2±3.0 kJ/mol
Flash Point: 45.6±0.0 °C
Index of Refraction: 1.418
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.46
ACD/KOC (pH 5.5): 312.46
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.46
ACD/KOC (pH 7.4): 312.46
Polar Surface Area: 26 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 26.7±3.0 dyne/cm
Molar Volume: 142.7±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1233
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1435.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-004  atm-m3/mole
   Group Method:   1.41E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.387E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -1.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8607
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8918  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8418
   Biowin6 (MITI Non-Linear Model):   0.9349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7858
 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):  571 Pa (4.28 mm Hg)
  Log Koa (Koawin est  ): 3.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26E-009 
       Octanol/air (Koa) model:  2.34E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.9E-007 
       Mackay model           :  4.21E-007 
       Octanol/air (Koa) model:  1.88E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7421 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.175 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.05E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.47
      Log Koc:  1.585 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.568E-002  L/mol-sec
  Kb Half-Life at pH 8:     175.623  days   
  Kb Half-Life at pH 7:       4.808  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.995 (BCF = 9.882)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.000141 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.856  hours
    Half-Life from Model Lake :      158.8  hours   (6.617 days)

 Removal In Wastewater Treatment:
    Total removal:               8.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                6.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.953           4.7          1000       
   Water     28.7            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.129           3.24e+003    0          
     Persistence Time: 332 hr




                    

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