ChemSpider 2D Image | (E)-11-methyldodec-2-enoic acid | C13H24O2

(E)-11-methyldodec-2-enoic acid

  • Molecular FormulaC13H24O2
  • Average mass212.329 Da
  • Monoisotopic mass212.177628 Da
  • ChemSpider ID9610667
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-11-Methyl-2-dodecenoic acid [ACD/IUPAC Name]
(2E)-11-Methyl-2-dodecensäure [German] [ACD/IUPAC Name]
(E)-11-methyldodec-2-enoic acid
2-Dodecenoic acid, 11-methyl-, (2E)- [ACD/Index Name]
Acide (2E)-11-méthyl-2-dodécénoïque [French] [ACD/IUPAC Name]
(2E)-11-methyldodec-2-enoic acid
(Z)-11-methyldodec-2-enoic acid
[677354-24-4]
11-Methyl-2(E)-dodecenoic a;cid
11-METHYL-2(E)-DODECENOIC ACID
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      An <stereo>alpha</stereo>,<stereo>beta</stereo>-unsaturated monocarboxylic acid that is <stereo>trans</stereo>-dodec-2-enoic acid in which one of the hydrogens at position 11 has been replaced by a me thyl group. ChEBI CHEBI:87153
      An alpha,beta-unsaturated monocarboxylic acid that is trans-dodec-2-enoic acid in which one of the hydrogens at position 11 has been replaced by a me; thyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87153

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

Density: 0.9±0.1 g/cm3
Boiling Point: 322.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 62.0±6.0 kJ/mol
Flash Point: 226.5±10.2 °C
Index of Refraction: 1.463
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 227.95
ACD/KOC (pH 5.5): 1010.89
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 3.66
ACD/KOC (pH 7.4): 16.24
Polar Surface Area: 37 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 231.7±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00018  (Modified Grain method)
    Subcooled liquid VP: 0.000724 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):  3.397
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.407 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-006  atm-m3/mole
   Group Method:   3.70E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.480E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -3.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7191
   Biowin2 (Non-Linear Model)     :   0.6540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0945  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9270  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5700
   Biowin6 (MITI Non-Linear Model):   0.6302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7327
 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):  0.0965 Pa (0.000724 mm Hg)
  Log Koa (Koawin est  ): 8.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-005 
       Octanol/air (Koa) model:  0.000164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00112 
       Mackay model           :  0.00248 
       Octanol/air (Koa) model:  0.013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6079 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  35.2679 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.936 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.639 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  458.4
      Log Koc:  2.661 

 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: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      232.1  hours   (9.67 days)
    Half-Life from Model Lake :       2654  hours   (110.6 days)

 Removal In Wastewater Treatment:
    Total removal:              83.12  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.38  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.475           6.77         1000       
   Water     15.9            360          1000       
   Soil      55.8            720          1000       
   Sediment  27.8            3.24e+003    0          
     Persistence Time: 624 hr




                    

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