ChemSpider 2D Image | MFCD00036545 | C9H16O2

MFCD00036545

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID4509343
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Hexen-1-yl propionate [ACD/IUPAC Name]
(2E)-2-Hexen-1-ylpropionat [German] [ACD/IUPAC Name]
(2E)-2-Hexenyl propionate
(2E)-hex-2-en-1-yl propanoate
(2E)-Hex-2-en-1-yl propionate
258-513-2 [EINECS]
2-Hexen-1-ol, propanoate, (2E)- [ACD/Index Name]
2-Hexenyl propionate
2-HEXENYL PROPIONATE, (2E)-
53398-80-4 [RN]
More...

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

F3851R4663 [DBID]
AI3-35963 [DBID]
AI3-35969 [DBID]
BRN 2076059 [DBID]
FEMA No. 3778 [DBID]
UNII:F3851R4663 [DBID]
UNII-F3851R4663 [DBID]
W393304_ALDRICH [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1091 (estimated with error: 47) NIST Spectra mainlib_232130, replib_5330, replib_285330
      1070 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 53398804; Active phase: SE-30; Carrier gas: He; Substrate: Celatom silanized (62-72 mesh); Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. IX. Structure-retention increments of unsaturated esters, J. Chromatogr., 111, 1975, 171-187.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1085 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 53398804; 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
      1370 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 53398804; 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
    • Retention Index (Linear):

      1088.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 53398804; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      1111 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 280 C; Start time: 4 min; CAS no: 53398804; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ruther, J., Retention index database for identification of general green leaf volatiles in plants coupled capillary gas chromatography-mass spectrometry, J. Chromatogr. A, 890, 2000, 313-319.) NIST Spectra nist ri
      1392 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; Start time: 4 min; CAS no: 53398804; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ruther, J., Retention index database for identification of general green leaf volatiles in plants coupled capillary gas chromatography-mass spectrometry, J. Chromatogr. A, 890, 2000, 313-319.) 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: 195.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 73.6±17.1 °C
Index of Refraction: 1.436
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.31
ACD/KOC (pH 5.5): 646.91
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.31
ACD/KOC (pH 7.4): 646.91
Polar Surface Area: 26 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 174.2±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.418  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  158.9
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  315.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-004  atm-m3/mole
   Group Method:   5.35E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.408E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -1.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9558
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2925  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1204  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8020
   Biowin6 (MITI Non-Linear Model):   0.9068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4880
 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):  50.9 Pa (0.382 mm Hg)
  Log Koa (Koawin est  ): 4.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E-008 
       Octanol/air (Koa) model:  8.95E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.13E-006 
       Mackay model           :  4.71E-006 
       Octanol/air (Koa) model:  7.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.8161 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.4161 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.110 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.876 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.1
      Log Koc:  2.137 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.926E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.415  days   
  Kb Half-Life at pH 7:     274.146  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.691 (BCF = 49.05)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.000535 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.643  hours
    Half-Life from Model Lake :      133.6  hours   (5.568 days)

 Removal In Wastewater Treatment:
    Total removal:              23.98  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.85  percent
    Total to Air:               18.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.388           1.41         1000       
   Water     23.5            208          1000       
   Soil      75.7            416          1000       
   Sediment  0.351           1.87e+003    0          
     Persistence Time: 237 hr




                    

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