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ChemSpider 2D Image | 3957 | C8H14O2

3957

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID4445841
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Octenoic acid [ACD/IUPAC Name]
(2E)-2-Octensäure [German] [ACD/IUPAC Name]
(2E)-Oct-2-enoic acid
(E)-2-Octenoic acid
(E)-Oct-2-enoic acid
1871-67-6 [RN]
217-491-4 [EINECS]
2-Octenoic acid [ACD/Index Name] [ACD/IUPAC Name]
2-Octenoic acid, (2E)- [ACD/Index Name]
3957
More...

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

C0057TJ59E [DBID]
MFCD00002706 [DBID]
LMFA01030018 [DBID]
NCIOpen2_000192 [DBID]
O5209_ALDRICH [DBID]
UNII:C0057TJ59E [DBID]
UNII-C0057TJ59E [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1181 (estimated with error: 51) NIST Spectra mainlib_134117, mainlib_233708, replib_250096, replib_160738, replib_141181, replib_214001
    • Retention Index (Normal Alkane):

      1209.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min) =>20C/min =>120C(8min) =>20C/min => 260C (2min); CAS no: 1871676; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Sanches-Silva, A.; Lopez-Hernandez, J.; Paseiro-Losada, P., Profiling flavor compounds of potato crisps during storage using solid-phase microextraction, J. Chromatogr. A, 1064, 2005, 239-245.) NIST Spectra nist ri
    • Retention Index (Linear):

      1245 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 1871676; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      2182 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 20C(30s) =>fast=>60C =>4C/min => 220C (20min); CAS no: 1871676; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amado, R.; Yeretzian, C., Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect, Eur. Food Res. Technol., 212, 2001, 648-657.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 260.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 54.8±6.0 kJ/mol
Flash Point: 151.1±9.6 °C
Index of Refraction: 1.460
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 7.38
ACD/KOC (pH 5.5): 86.25
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.38
Polar Surface Area: 37 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 148.8±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0162  (Modified Grain method)
    Subcooled liquid VP: 0.0259 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):  797.6
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  465.8 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 :   1.41E-006  atm-m3/mole
   Group Method:   5.48E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.800E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -4.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8610
   Biowin2 (Non-Linear Model)     :   0.9700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5479  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2972  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6807
   Biowin6 (MITI Non-Linear Model):   0.7941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5825
 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):  3.45 Pa (0.0259 mm Hg)
  Log Koa (Koawin est  ): 7.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-007 
       Octanol/air (Koa) model:  2.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.14E-005 
       Mackay model           :  6.95E-005 
       Octanol/air (Koa) model:  0.000225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5510 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  28.2110 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.023 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.550 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): 5.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.62
      Log Koc:  1.409 

 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: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1275  hours   (53.14 days)
    Half-Life from Model Lake : 1.401E+004  hours   (583.8 days)

 Removal In Wastewater Treatment:
    Total removal:               4.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       1.18            8.32         1000       
   Water     27.6            208          1000       
   Soil      71              416          1000       
   Sediment  0.262           1.87e+003    0          
     Persistence Time: 287 hr




                    

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