ChemSpider 2D Image | (2E)-decenoic acid | C10H18O2

(2E)-decenoic acid

  • Molecular FormulaC10H18O2
  • Average mass170.249 Da
  • Monoisotopic mass170.130676 Da
  • ChemSpider ID4445851
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-decenoic acid
(2E)-2-Decenoic acid [ACD/IUPAC Name]
(2E)-2-Decensäure [German] [ACD/IUPAC Name]
(2E)-dec-2-enoic acid
(E)-dec-2-enoic acid
2-decenoic acid [ACD/IUPAC Name]
2-Decenoic acid, (2E)- [ACD/Index Name]
2-Decenoic acid, (E)-
2-trans-decenoic acid
Acide (2E)-2-décénoïque [French] [ACD/IUPAC Name]
More...

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

FEMA No. 3742 [DBID]
LMFA01030029 [DBID]
NSC 62120 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1380 (estimated with error: 51) NIST Spectra mainlib_340456, mainlib_232367, replib_250098
    • Retention Index (Normal Alkane):

      1392 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 250 C; Start time: 2 min; CAS no: 334496; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Stewart-Jones, A., Assessing the biological function of T. nigrescens volatiles and their chemical identification, 2002.) NIST Spectra nist ri
      2428 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 250 C; Start time: 2 min; CAS no: 334496; Active phase: CP-Wax 52CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Stewart-Jones, A., Assessing the biological function of T. nigrescens volatiles and their chemical identification, 2002.) 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: 278.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.9±6.0 kJ/mol
Flash Point: 185.0±9.6 °C
Index of Refraction: 1.462
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 34.36
ACD/KOC (pH 5.5): 264.68
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.28
Polar Surface Area: 37 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 181.8±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00464  (Modified Grain method)
    MP  (exp database):  12 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  86.48
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.029 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 :   2.48E-006  atm-m3/mole
   Group Method:   1.09E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.202E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -3.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8476
   Biowin2 (Non-Linear Model)     :   0.9560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4859  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2567  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6961
   Biowin6 (MITI Non-Linear Model):   0.8020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6344
 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):  0.619 Pa (0.00464 mm Hg)
  Log Koa (Koawin est  ): 7.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-006 
       Octanol/air (Koa) model:  1.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000175 
       Mackay model           :  0.000388 
       Octanol/air (Koa) model:  0.00122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3771 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  31.0371 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.523 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.135 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): 0.000281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.16
      Log Koc:  1.940 

 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: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      702.2  hours   (29.26 days)
    Half-Life from Model Lake :       7770  hours   (323.7 days)

 Removal In Wastewater Treatment:
    Total removal:              21.88  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.12            7.62         1000       
   Water     26.7            208          1000       
   Soil      70.7            416          1000       
   Sediment  1.45            1.87e+003    0          
     Persistence Time: 288 hr




                    

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