ChemSpider 2D Image | 4-HEXENOIC ACID | C6H10O2

4-HEXENOIC ACID

  • Molecular FormulaC6H10O2
  • Average mass114.142 Da
  • Monoisotopic mass114.068077 Da
  • ChemSpider ID553687

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-Hexenoic acid [ACD/IUPAC Name]
(4E)-4-Hexensäure [German] [ACD/IUPAC Name]
(4E)-Hex-4-enoic acid
1577-20-4 [RN]
35194-36-6 [RN]
4-HEXENOIC ACID [ACD/IUPAC Name]
4-Hexenoic acid, (4E)- [ACD/Index Name]
Acide (4E)-4-hexénoïque [French] [ACD/IUPAC Name]
Hex-4-enoic acid
MFCD00041036 [MDL number]
More...

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

LMFA01030010 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      982 (estimated with error: 51) NIST Spectra mainlib_46351

    • Retention Index (Normal Alkane):

      1891 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 220 0C ^ 3 0C/min -> 245 0C (20 min); CAS no: 35194366; Active phase: DB-Wax; Carrier gas: Hydrogen; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Selli, S., Volatile constituents of orange obtained from moro oranges (Citrus Sinensis L. Osbeck), J. Food Quality, 30, 2007, 330-341.) NIST Spectra nist ri

    • Retention Index (Linear):

      1923 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 45 C; End T: 250 C; End time: 12 min; Start time: 1 min; CAS no: 35194366; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Malliaa, S.; Fernandez-Garcia, E.; Bosset, J.O., Comparison of purge and trap and solid phase microextraction techniques for studying the volatile aroma compounds of three European PDO hard cheeses, Int. Dairy J., 15, 2005, 741-758.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 203.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.5±6.0 kJ/mol
Flash Point: 101.4±13.9 °C
Index of Refraction: 1.456
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.35
ACD/KOC (pH 5.5): 24.23
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 115.8±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.165  (Modified Grain method)
    Subcooled liquid VP: 0.167 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):  7069
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23064 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 :   1.50E-006  atm-m3/mole
   Group Method:   2.56E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.506E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -4.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8743
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6099  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3377  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6653
   Biowin6 (MITI Non-Linear Model):   0.7859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5305
 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):  22.3 Pa (0.167 mm Hg)
  Log Koa (Koawin est  ): 6.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-007 
       Octanol/air (Koa) model:  2.77E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.87E-006 
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  2.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0664 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.6664 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.173 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.925 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.532
      Log Koc:  0.877 

 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: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2445  hours   (101.9 days)
    Half-Life from Model Lake : 2.676E+004  hours   (1115 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.257           1.42         1000       
   Water     33.4            208          1000       
   Soil      66.2            416          1000       
   Sediment  0.0924          1.87e+003    0          
     Persistence Time: 261 hr

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