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

ChemSpider 2D Image | J1241I451J | C14H28O2

J1241I451J

  • Molecular FormulaC14H28O2
  • Average mass228.371 Da
  • Monoisotopic mass228.208923 Da
  • ChemSpider ID453842

More details:






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

12-Methyltridecanoic acid [ACD/IUPAC Name]
12-Methyltridecansäure [German] [ACD/IUPAC Name]
2724-57-4 [RN]
Acide 12-méthyltridécanoïque [French] [ACD/IUPAC Name]
J1241I451J
Tridecanoic acid, 12-methyl- [ACD/Index Name]
(+)-Isomyristic acid
[2724-57-4]
12-Methyltridecancarbonsaeure
12-methyl-tridecanoic acid
More...

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

LMFA01020007 [DBID]
M7281_SIGMA [DBID]
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A branched-chain saturated fatty acid consisting of tridecanoic acid carrying a 12-methyl group. ChEBI CHEBI:43722
  • Gas Chromatography
    • Retention Index (Linear):

      2657 (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: 2724574; 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: 339.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.1±6.0 kJ/mol
Flash Point: 187.2±7.4 °C
Index of Refraction: 1.450
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 593.21
ACD/KOC (pH 5.5): 1997.08
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 9.52
ACD/KOC (pH 7.4): 32.04
Polar Surface Area: 37 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 254.6±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000101  (Modified Grain method)
    Subcooled liquid VP: 0.000443 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):  0.6965
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7677 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 :   1.64E-005  atm-m3/mole
   Group Method:   2.23E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.358E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -3.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7115
   Biowin2 (Non-Linear Model)     :   0.6008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0591  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9038  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6582
   Biowin6 (MITI Non-Linear Model):   0.7861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9578
 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):  0.0591 Pa (0.000443 mm Hg)
  Log Koa (Koawin est  ): 9.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-005 
       Octanol/air (Koa) model:  0.000298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00183 
       Mackay model           :  0.00405 
       Octanol/air (Koa) model:  0.0233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8198 E-12 cm3/molecule-sec
      Half-Life =     0.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  845.5
      Log Koc:  2.927 

 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: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      41.22  hours   (1.717 days)
    Half-Life from Model Lake :      576.4  hours   (24.02 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.94  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.681           15.3         1000       
   Water     8.21            360          1000       
   Soil      38.6            720          1000       
   Sediment  52.5            3.24e+003    0          
     Persistence Time: 899 hr




                    

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