ChemSpider 2D Image | trans-2-Hexenyl valerate | C11H20O2

trans-2-Hexenyl valerate

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID4509760
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Hexen-1-yl valerate [ACD/IUPAC Name]
(2E)-2-Hexen-1-ylvalerat [German] [ACD/IUPAC Name]
(2E)-2-Hexenyl pentanoate
(2E)-Hex-2-en-1-yl valerate
260-439-0 [EINECS]
2-HEXENYL PENTANOATE, (2E)-
56922-74-8 [RN]
Pentanoic acid, (2E)-2-hexen-1-yl ester [ACD/Index Name]
Pentanoic acid, (2E)-2-hexenyl ester
Pentanoic acid, 2-hexenyl ester, (E)-
More...

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

NQO2JJ740G [DBID]
UNII:NQO2JJ740G [DBID]
UNII-NQO2JJ740G [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1290 (estimated with error: 47) NIST Spectra mainlib_159234
      1243 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 56922748; 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):

      1275 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 56922748; 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
      1299 (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: 4 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 56922748; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.; Sauri-Duch, E.; Marbot, R., Changes in volatile compounds of Habanero chile pepper (Capsicum chinense Jack. cv. Habanero) at two ripening stages, Food Chem., 94, 2006, 394-398.) NIST Spectra nist ri
      1560 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 56922748; 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

Density: 0.9±0.1 g/cm3
Boiling Point: 236.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 83.1±17.1 °C
Index of Refraction: 1.442
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 372.83
ACD/KOC (pH 5.5): 2411.53
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 372.83
ACD/KOC (pH 7.4): 2411.53
Polar Surface Area: 26 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 207.2±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0592  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.97
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-003  atm-m3/mole
   Group Method:   1.07E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.459E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -1.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0509
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5288  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3490  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8173
   Biowin6 (MITI Non-Linear Model):   0.9109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2222
 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):  7.51 Pa (0.0563 mm Hg)
  Log Koa (Koawin est  ): 5.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E-007 
       Octanol/air (Koa) model:  4.95E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.44E-005 
       Mackay model           :  3.2E-005 
       Octanol/air (Koa) model:  3.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4446 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  71.0446 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.023 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.807 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): 2.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.3
      Log Koc:  2.669 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.798E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.625  days   
  Kb Half-Life at pH 7:       1.222  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.447 (BCF = 279.8)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.00107 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.128  hours
    Half-Life from Model Lake :        137  hours   (5.71 days)

 Removal In Wastewater Treatment:
    Total removal:              51.37  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    30.20  percent
    Total to Air:               20.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.345           1.39         1000       
   Water     20.6            208          1000       
   Soil      77              416          1000       
   Sediment  2.03            1.87e+003    0          
     Persistence Time: 254 hr




                    

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