ChemSpider 2D Image | MFCD00009868 | C16H28O2

MFCD00009868

  • Molecular FormulaC16H28O2
  • Average mass252.392 Da
  • Monoisotopic mass252.208923 Da
  • ChemSpider ID4517604
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(9Z,12E)-9,12-TETRADECADIEN-1-YL ACETATE [ACD/IUPAC Name]
(9Z,12E)-9,12-Tetradecadien-1-yl-acetat [German] [ACD/IUPAC Name]
(9Z,12E)-Tetradeca-9,12-dien-1-yl acetate
(Z,E)-9,12-TDDA
31654-77-0 [RN]
9,12-Tetradecadien-1-ol, acetate, (9Z,12E)- [ACD/Index Name]
Acétate de (9Z,12E)-9,12-tétradécadién-1-yle [French] [ACD/IUPAC Name]
cis-9,trans-12-Tetradecadienyl acetate
MFCD00009868
(9Z,12E)-tetradeca-9,12-dien-1-yl acetate
More...

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

T0893_SIGMA [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1795 (estimated with error: 47) NIST Spectra mainlib_291634, replib_130815
    • Retention Index (Normal Alkane):

      1811 (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: 20 K/min; Start T: 80 C; End T: 230 C; Start time: 2 min; CAS no: 31654770; Active phase: DB-5; Data type: Normal alkane RI; Authors: Gemeno, C.; Yeargan, K.V.; Haynes, K.F., Aggressive chemical mimicry by the bolas spider Mastophora hutchinsoni: Identification and quantification of a major prey's sex pheromone components in the spider's volatile emissions, J. Chem. Ecol., 26, 2000, 1235-1243.) NIST Spectra nist ri
      2222 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 80 C; End T: 230 C; Start time: 2 min; CAS no: 31654770; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Gemeno, C.; Yeargan, K.V.; Haynes, K.F., Aggressive chemical mimicry by the bolas spider Mastophora hutchinsoni: Identification and quantification of a major prey's sex pheromone components in the spider's volatile emissions, J. Chem. Ecol., 26, 2000, 1235-1243.) 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: 334.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 102.3±20.4 °C
Index of Refraction: 1.463
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16782.20
ACD/KOC (pH 5.5): 36790.35
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16782.20
ACD/KOC (pH 7.4): 36790.35
Polar Surface Area: 26 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 283.4±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000506  (Modified Grain method)
    Subcooled liquid VP: 0.000693 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):  0.09058
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-003  atm-m3/mole
   Group Method:   5.73E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.855E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -0.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9100
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0799  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9816  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7753
   Biowin6 (MITI Non-Linear Model):   0.8460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4709
 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):  0.0924 Pa (0.000693 mm Hg)
  Log Koa (Koawin est  ): 6.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-005 
       Octanol/air (Koa) model:  2.38E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00117 
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  0.00019 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.3774 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 140.5774 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.024 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.913 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00188 (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 = 2.672 (BCF = 470)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.000573 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.244  hours
    Half-Life from Model Lake :      168.6  hours   (7.025 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.18  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0379          0.698        1000       
   Water     5.53            360          1000       
   Soil      35.3            720          1000       
   Sediment  59.1            3.24e+003    0          
     Persistence Time: 981 hr




                    

Click to predict properties on the Chemicalize site






Advertisement