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Search term: InChIKey=GZZPOFFXKUVNSW-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 11-Dodecenoic acid | C12H22O2

11-Dodecenoic acid

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID111443

More details:






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

11-Dodecenoic acid [ACD/Index Name] [ACD/IUPAC Name]
11-Dodecensäure [German] [ACD/IUPAC Name]
65423-25-8 [RN]
Acide 11-dodécénoïque [French] [ACD/IUPAC Name]
Dodec-11-enoic acid
[65423-25-8]
11c-DODECENOIC ACID
11-DODECENOICACID
11-lauroleic acid
6786-76-1 [RN]
More...

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

49K7IVS77N [DBID]
LMFA01030043 [DBID]
UNII:49K7IVS77N [DBID]
UNII-49K7IVS77N [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Linear):

      2565 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 65423258; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988.) 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: 303.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 59.8±6.0 kJ/mol
Flash Point: 200.3±14.4 °C
Index of Refraction: 1.457
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 120.75
ACD/KOC (pH 5.5): 639.02
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 1.94
ACD/KOC (pH 7.4): 10.25
Polar Surface Area: 37 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 216.3±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000378  (Modified Grain method)
    Subcooled liquid VP: 0.00129 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):  7.817
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.238 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 :   6.94E-006  atm-m3/mole
   Group Method:   2.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -3.547  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7258
   Biowin2 (Non-Linear Model)     :   0.6976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1255  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9472  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7666
   Biowin6 (MITI Non-Linear Model):   0.8683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0362
 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):  0.172 Pa (0.00129 mm Hg)
  Log Koa (Koawin est  ): 8.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-005 
       Octanol/air (Koa) model:  6.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00063 
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  0.00499 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7218 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.315 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.5
      Log Koc:  2.472 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      281.9  hours   (11.74 days)
    Half-Life from Model Lake :       3193  hours   (133 days)

 Removal In Wastewater Treatment:
    Total removal:              72.80  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.11  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.421           5.14         1000       
   Water     19.4            360          1000       
   Soil      63.7            720          1000       
   Sediment  16.4            3.24e+003    0          
     Persistence Time: 546 hr




                    

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