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ChemSpider 2D Image | (3Z)-3-Hexenyl heptanoate | C13H24O2

(3Z)-3-Hexenyl heptanoate

  • Molecular FormulaC13H24O2
  • Average mass212.329 Da
  • Monoisotopic mass212.177628 Da
  • ChemSpider ID4519165
  • Double-bond stereo - Double-bond stereo


More details:






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

(3Z)-3-Hexen-1-yl heptanoate [ACD/IUPAC Name]
(3Z)-3-Hexen-1-yl-heptanoat [German] [ACD/IUPAC Name]
(3Z)-3-Hexenyl heptanoate
(3Z)-Hex-3-en-1-yl heptanoate
262-798-9 [EINECS]
Heptanoate de (3Z)-3-hexén-1-yle [French] [ACD/IUPAC Name]
Heptanoic acid, (3Z)-3-hexen-1-yl ester [ACD/Index Name]
Heptanoic acid, 3-hexenyl ester, (Z)-
(Z)-3-Hexenyl heptanoate
(Z)-hex-3-enyl heptanoate
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1489 (estimated with error: 47) NIST Spectra mainlib_160086, replib_53559
      1730 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 61444391; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Nishimura, O.; Yamaguchi, K.; Mihara, S.; Shibamoto, T., Volatile Constituents of Guava Fruits (Psidium guajava L.) and Canned Puree, J. Agric. Food Chem., 37(1), 1989, 139-142.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1465 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 61444391; 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
      1459 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C (2min) => 2C/min => 150C => 4C/min => 250C; CAS no: 61444391; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.R.; Flath, R.A.; Guntert, M.; Jennings, W., Nectarine volatiles: vacuum steam distillation versus headspace sampling, J. Agric. Food Chem., 36, 1988, 553-560.) NIST Spectra nist ri
      1460 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C (2min) => 2C/min => 150C => 4C/min => 250C; CAS no: 61444391; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.R.; Flath, R.A.; Guntert, M.; Jennings, W., Nectarine volatiles: vacuum steam distillation versus headspace sampling, J. Agric. Food Chem., 36, 1988, 553-560.) NIST Spectra nist ri
      1743 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 180 C; End time: 30 min; Start time: 5 min; CAS no: 61444391; Active phase: PEG-20M; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Narain, N.; Almeida, J.N.; Galvao, M.S.; Madruga, M.S.; de Brito, E.S., Volatile compounds in passion fruit (Passiflora edulis forma Flavicarpa) and yellow mombin (Spondias mombin L.) fruits obtained by dynamic headspace technique, Cienc. Tecnol. Aliment. Campinas, 24(2), 2004, 212-216., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 61444391; 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):

      1462 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 61444391; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887.) NIST Spectra nist ri
      1755 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 61444391; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887.) 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: 274.7±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 89.4±19.9 °C
Index of Refraction: 1.446
Molar Refractivity: 64.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1905.73
ACD/KOC (pH 5.5): 7752.92
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1905.73
ACD/KOC (pH 7.4): 7752.92
Polar Surface Area: 26 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 240.2±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00923  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.771
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-003  atm-m3/mole
   Group Method:   9.30E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.456E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -0.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0375
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4668  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3085  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8327
   Biowin6 (MITI Non-Linear Model):   0.9148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2742
 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):  1.26 Pa (0.00946 mm Hg)
  Log Koa (Koawin est  ): 6.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-006 
       Octanol/air (Koa) model:  2.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.59E-005 
       Mackay model           :  0.00019 
       Octanol/air (Koa) model:  2.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.3996 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  73.9996 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.933 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.734 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): 0.000138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1586
      Log Koc:  3.200 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.881E-002  L/mol-sec
  Kb Half-Life at pH 8:     164.355  days   
  Kb Half-Life at pH 7:       4.500  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.203 (BCF = 159.7)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.00093 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.404  hours
    Half-Life from Model Lake :      148.4  hours   (6.184 days)

 Removal In Wastewater Treatment:
    Total removal:              81.86  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    76.00  percent
    Total to Air:                5.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.282           1.37         1000       
   Water     17.5            208          1000       
   Soil      67.9            416          1000       
   Sediment  14.4            1.87e+003    0          
     Persistence Time: 294 hr




                    

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