ChemSpider 2D Image | (E,Z,Z)-2,4,7-Tridecatrienal | C13H20O

(E,Z,Z)-2,4,7-Tridecatrienal

  • Molecular FormulaC13H20O
  • Average mass192.297 Da
  • Monoisotopic mass192.151413 Da
  • ChemSpider ID4926820
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4Z,7Z)-2,4,7-Tridecatrienal [ACD/IUPAC Name]
(2E,4Z,7Z)-2,4,7-Tridecatrienal [German] [ACD/IUPAC Name]
(2E,4Z,7Z)-2,4,7-Tridécatriénal [French] [ACD/IUPAC Name]
(E,Z,Z)-2,4,7-Tridecatrienal
13552-96-0 [RN]
2,4,7-Tridecatrienal, (2E,4Z,7Z)- [ACD/Index Name]
2,4,7-Tridecatrienal,(2E,4Z,7Z)-
(2E,4Z,7Z)-Trideca-2,4,7-trienal
(E,Z,Z)-trideca-2,4,7-trienal
2,4,7-Tridecatrienal, (E,Z,Z)-
More...

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

ITP9P36029 [DBID]
FEMA No. 3638 [DBID]
UNII:ITP9P36029 [DBID]
UNII-ITP9P36029 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1526 (estimated with error: 45) NIST Spectra mainlib_314356
    • Retention Index (Linear):

      1589 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 20C=>70C/min=>50C=>4C/min=>180C=>10C/min=>240C(10min); CAS no: 13552960; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lin, J.; Blank, I., Odorans generated by thermally induced degradation of phospholipids, J. Agric. Food Chem., 51, 2003, 4364-4369.) NIST Spectra nist ri
      1584 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 20C=>70C/min=>50C=>4C/min=>180C=>10C/min=>240C(10min); CAS no: 13552960; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Blank, I.; Lin, J.; Arce Vera, F.; Welti, D.H.; Fay, L.B., Identification of potent odorants formed by autoxidation of arachidonic acid: structure elucidation and synthesis of (E,Z,Z)-2,4,7-tridecatrienal, J. Agric. Food Chem., 49, 2001, 2959-2965.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 309.5±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 149.0±14.3 °C
Index of Refraction: 1.478
Molar Refractivity: 62.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1320.81
ACD/KOC (pH 5.5): 5963.44
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1320.81
ACD/KOC (pH 7.4): 5963.44
Polar Surface Area: 17 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 221.3±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00446  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.743
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-004  atm-m3/mole
   Group Method:   2.94E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.965E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -1.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0491
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0949  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0360  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8361
   Biowin6 (MITI Non-Linear Model):   0.8865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2502
 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):  0.595 Pa (0.00446 mm Hg)
  Log Koa (Koawin est  ): 6.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04E-006 
       Octanol/air (Koa) model:  5.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000182 
       Mackay model           :  0.000403 
       Octanol/air (Koa) model:  4.13E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.7830 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 135.3830 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.004 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.948 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.842400 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.842400 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.987 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.320 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1259
      Log Koc:  3.100 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.835 (BCF = 684.3)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      29.03  hours   (1.21 days)
    Half-Life from Model Lake :        433  hours   (18.04 days)

 Removal In Wastewater Treatment:
    Total removal:              61.02  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.89  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.103           0.999        1000       
   Water     20.5            360          1000       
   Soil      69.9            720          1000       
   Sediment  9.55            3.24e+003    0          
     Persistence Time: 495 hr




                    

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