ChemSpider 2D Image | E-12-tetradecenyl acetate | C16H30O2

E-12-tetradecenyl acetate

  • Molecular FormulaC16H30O2
  • Average mass254.408 Da
  • Monoisotopic mass254.224579 Da
  • ChemSpider ID4517720
  • Double-bond stereo - Double-bond stereo


More details:






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

(12E)-12-Tetradecen-1-yl acetate [ACD/IUPAC Name]
(12E)-12-Tetradecen-1-yl-acetat [German] [ACD/IUPAC Name]
(12E)-Tetradec-12-en-1-yl acetate
(E)-12-Tetradecen-1-yl acetate
(E)-tetradec-12-enyl acetate
12-tetradecen-1-ol acetate
12-Tetradecen-1-ol, 1-acetate, (12E)-
12-Tetradecen-1-ol, acetate [ACD/Index Name]
12-Tetradecen-1-ol, acetate, (12E)- [ACD/Index Name]
12-Tetradecen-1-ol, acetate, (E)-
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1787 (estimated with error: 47) NIST Spectra mainlib_130806
    • Retention Index (Normal Alkane):

      1809.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.31 mm; Column length: 40 m; Column type: Capillary; CAS no: 35153210; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Koutek, B.; Hoskovec, M.; Vrkocova, P.; Feltl, L., Gas chromatographic determination of vapour pressures of pheromone-like compounds. IV. Acetates, a reinvestigation, J. Chromatogr. A, 759, 1997, 93-109.) NIST Spectra nist ri
    • Retention Index (Linear):

      1817 (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: 5 K/min; Start T: 100 C; End T: 275 C; End time: 3 min; Start time: 1 min; CAS no: 35153210; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Marques, F.A.; McElfresh, J.S.; Millar, J.G., Kovats retention indexes of monounsaturated C12, C14, and C16 alcohols, acetates and aldehydes commonly found in lepidopteran pheromone blends, J. Braz. Chem. Soc., 11(6), 2000, 592-599.) NIST Spectra nist ri
      2150 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 240 C; Start time: 1 min; CAS no: 35153210; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Marques, F.A.; McElfresh, J.S.; Millar, J.G., Kovats retention indexes of monounsaturated C12, C14, and C16 alcohols, acetates and aldehydes commonly found in lepidopteran pheromone blends, J. Braz. Chem. Soc., 11(6), 2000, 592-599.) 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: 316.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 87.2±17.6 °C
Index of Refraction: 1.451
Molar Refractivity: 78.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14380.39
ACD/KOC (pH 5.5): 32939.71
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14380.39
ACD/KOC (pH 7.4): 32939.71
Polar Surface Area: 26 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 289.7±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000592  (Modified Grain method)
    Subcooled liquid VP: 0.000867 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05783
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.089445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-003  atm-m3/mole
   Group Method:   2.18E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.427E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -0.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9090
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0755  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9787  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8558
   Biowin6 (MITI Non-Linear Model):   0.9204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6699
 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):  0.116 Pa (0.000867 mm Hg)
  Log Koa (Koawin est  ): 7.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-005 
       Octanol/air (Koa) model:  3.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000936 
       Mackay model           :  0.00207 
       Octanol/air (Koa) model:  0.000272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.2825 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  79.8825 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.776 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.607 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): 0.0015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9500
      Log Koc:  3.978 

 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 = 2.838 (BCF = 688.1)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.00218 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.056  hours
    Half-Life from Model Lake :      156.2  hours   (6.507 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0663          1.33         1000       
   Water     4.87            360          1000       
   Soil      33.2            720          1000       
   Sediment  61.8            3.24e+003    0          
     Persistence Time: 1.04e+003 hr




                    

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