ChemSpider 2D Image | (5Z,8Z)-5,8-Tetradecadienoic acid | C14H24O2

(5Z,8Z)-5,8-Tetradecadienoic acid

  • Molecular FormulaC14H24O2
  • Average mass224.339 Da
  • Monoisotopic mass224.177628 Da
  • ChemSpider ID4471834
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z,8Z)-5,8-Tetradecadienoic acid [ACD/IUPAC Name]
(5Z,8Z)-5,8-Tetradecadiensäure [German] [ACD/IUPAC Name]
5,8-Tetradecadienoic acid, (5Z,8Z)- [ACD/Index Name]
Acide (5Z,8Z)-5,8-tétradécadiénoïque [French] [ACD/IUPAC Name]
cis,cis-tetradeca-5,8-dienoic acid
(5Z,8Z)-tetradeca-5,8-dienoic acid
(cis,cis-δ(5),δ(8))-tetradecanoic acid
(cis-δ(5),cis-δ(8))-tetradecanoic acid
(Z,Z)-5,8-tetradecadienoic acid
(Z,Z)-tetradeca-5,8-dienoic acid
More...

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

AIDS031235 [DBID]
AIDS-031235 [DBID]
LMFA01030257 [DBID]
  • Miscellaneous
    • Chemical Class:

      A straight-chain, diunsaturated, 14-carbon long-chain fatty acid with <ital>cis</ital>-double bonds at positions C-5 and C-8. ChEBI CHEBI:70719

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 353.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 65.7±6.0 kJ/mol
Flash Point: 250.3±17.2 °C
Index of Refraction: 1.480
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 639.23
ACD/KOC (pH 5.5): 2078.43
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 10.21
ACD/KOC (pH 7.4): 33.19
Polar Surface Area: 37 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 241.5±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000197 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):  1.476
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0709 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-005  atm-m3/mole
   Group Method:   1.28E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.380E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -3.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8219
   Biowin2 (Non-Linear Model)     :   0.9097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3663  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1787  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6464
   Biowin6 (MITI Non-Linear Model):   0.6799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5394
 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):  0.0263 Pa (0.000197 mm Hg)
  Log Koa (Koawin est  ): 8.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  0.000168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00411 
       Mackay model           :  0.00905 
       Octanol/air (Koa) model:  0.0133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.9685 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 138.1685 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.044 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.929 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): 0.00658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1009
      Log Koc:  3.004 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      686.6  hours   (28.61 days)
    Half-Life from Model Lake :       7616  hours   (317.3 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0827          0.702        1000       
   Water     15.9            208          1000       
   Soil      49.6            416          1000       
   Sediment  34.4            1.87e+003    0          
     Persistence Time: 404 hr




                    

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