ChemSpider 2D Image | (3Z,2E)-3-hexenyl 2-hexenoate | C12H20O2

(3Z,2E)-3-hexenyl 2-hexenoate

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID4519167
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Hexénoate de (3Z)-3-hexén-1-yle [French] [ACD/IUPAC Name]
(3Z)-3-Hexen-1-yl (2E)-2-hexenoate [ACD/IUPAC Name]
(3Z)-3-Hexen-1-yl-(2E)-2-hexenoat [German] [ACD/IUPAC Name]
(3Z)-Hex-3-en-1-yl (2E)-hex-2-enoate
(3Z,2E)-3-hexenyl 2-hexenoate
2-Hexenoic acid, (3Z)-3-hexen-1-yl ester, (2E)- [ACD/Index Name]
3-HEXENYL 2-HEXENOATE, (3Z,2E)-
53398-87-1 [RN]
cis-3-Hexenyl trans-2-hexenoate
(2E)-2-Hexenoic acid (3Z)-3-hexenyl ester
More...

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

S3878T105H [DBID]
UNII:S3878T105H [DBID]
UNII-S3878T105H [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1397 (estimated with error: 47) NIST Spectra mainlib_8636
      1401 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 53398871; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      1405 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 53398871; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      1703 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 53398871; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      1706 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 53398871; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) 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: 264.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 117.5±12.6 °C
Index of Refraction: 1.460
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 582.37
ACD/KOC (pH 5.5): 3318.42
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 582.37
ACD/KOC (pH 7.4): 3318.42
Polar Surface Area: 26 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 217.3±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0173  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.588
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-004  atm-m3/mole
   Group Method:   1.54E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.203E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -1.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0451
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5023  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3316  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7446
   Biowin6 (MITI Non-Linear Model):   0.8328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0492
 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):  2.29 Pa (0.0172 mm Hg)
  Log Koa (Koawin est  ): 5.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-006 
       Octanol/air (Koa) model:  1.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-005 
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  1.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6931 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  92.9531 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.552 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.381 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.027 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 7.59E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  860.1
      Log Koc:  2.935 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.882E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.191  years  
  Kb Half-Life at pH 7:      31.915  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.660 (BCF = 456.6)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.000154 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.756  hours
    Half-Life from Model Lake :      191.2  hours   (7.966 days)

 Removal In Wastewater Treatment:
    Total removal:              51.03  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    47.03  percent
    Total to Air:                3.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.25            1.23         1000       
   Water     22.8            208          1000       
   Soil      72.9            416          1000       
   Sediment  4.02            1.87e+003    0          
     Persistence Time: 274 hr




                    

Click to predict properties on the Chemicalize site






Advertisement