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ChemSpider 2D Image | (9Z,12Z)-hexadecadienoic acid | C16H28O2

(9Z,12Z)-hexadecadienoic acid

  • Molecular FormulaC16H28O2
  • Average mass252.392 Da
  • Monoisotopic mass252.208923 Da
  • ChemSpider ID4471852
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z,12Z)-9,12-Hexadecadienoic acid [ACD/IUPAC Name]
(9Z,12Z)-9,12-Hexadecadiensäure [German] [ACD/IUPAC Name]
(9Z,12Z)-hexadecadienoic acid
9,12-Hexadecadienoic acid, (9Z,12Z)- [ACD/Index Name]
Acide (9Z,12Z)-9,12-hexadécadiénoïque [French] [ACD/IUPAC Name]
(9Z,12Z)-hexadeca-9,12-dienoic acid
5070-03-1 [RN]
9(Z),12(Z)-HEXADECENOIC ACID
9Z,12Z-hexadecadienoic acid
C16:2n-4,7
More...

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

LMFA01030275 [DBID]
  • Miscellaneous
    • Chemical Class:

      A hexadecadienoic acid in which the two double bonds are located at positions 9 and 12 (the 9<stereo>Z</stereo>,12<stereo>Z</stereo>-isomer). ChEBI CHEBI:77522

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

Density: 0.9±0.1 g/cm3
Boiling Point: 345.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.8±6.0 kJ/mol
Flash Point: 242.3±14.4 °C
Index of Refraction: 1.479
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 1935.41
ACD/KOC (pH 5.5): 4650.10
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 31.03
ACD/KOC (pH 7.4): 74.57
Polar Surface Area: 37 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 274.5±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) =  6.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-006  (Modified Grain method)
    Subcooled liquid VP: 5.49E-005 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):  0.1504
       log Kow used: 6.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48108 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 :   2.24E-005  atm-m3/mole
   Group Method:   2.56E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.537E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.53  (KowWin est)
  Log Kaw used:  -3.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8085
   Biowin2 (Non-Linear Model)     :   0.8712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3043  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1382  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6617
   Biowin6 (MITI Non-Linear Model):   0.6904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5914
 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):  0.00732 Pa (5.49E-005 mm Hg)
  Log Koa (Koawin est  ): 9.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00041 
       Octanol/air (Koa) model:  0.000908 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0146 
       Mackay model           :  0.0317 
       Octanol/air (Koa) model:  0.0677 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.7946 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 140.9946 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.020 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.910 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): 0.0232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3431
      Log Koc:  3.535 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        365  hours   (15.21 days)
    Half-Life from Model Lake :       4115  hours   (171.4 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.70  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       0.0554          0.697        1000       
   Water     7.54            208          1000       
   Soil      33.5            416          1000       
   Sediment  58.9            1.87e+003    0          
     Persistence Time: 599 hr




                    

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