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ChemSpider 2D Image | 2459 | C8H12O2

2459

  • Molecular FormulaC8H12O2
  • Average mass140.180 Da
  • Monoisotopic mass140.083725 Da
  • ChemSpider ID1267058
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E)-2,4-Hexadiénoate d'éthyle [French] [ACD/IUPAC Name]
2,4-Hexadienoic acid, ethyl ester (9CI)
2,4-Hexadienoic acid, ethyl ester, (2E,4E)- [ACD/Index Name]
2396-84-1 [RN]
2459
Ethyl (2E,4E)-2,4-hexadienoate [ACD/IUPAC Name]
Ethyl (2E,4E)-hexa-2,4-dienoate
Ethyl Sorbate
Ethyl trans,trans-2,4-hexadienoate
Ethyl-(2E,4E)-2,4-hexadienoat [German] [ACD/IUPAC Name]
More...

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

HSR16USG4D [DBID]
177687_ALDRICH [DBID]
85525_FLUKA [DBID]
AI3-11732 [DBID]
FEMA No. 2459 [DBID]
NSC 8874 [DBID]
NSC8874 [DBID]
UNII:HSR16USG4D [DBID]
UNII-HSR16USG4D [DBID]
W245909_ALDRICH [DBID]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 195.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 69.4±0.0 °C
Index of Refraction: 1.454
Molar Refractivity: 41.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.48
ACD/KOC (pH 5.5): 534.90
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.48
ACD/KOC (pH 7.4): 534.90
Polar Surface Area: 26 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 151.3±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.451  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  195.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  747.7
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2156.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-004  atm-m3/mole
   Group Method:   2.68E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -2.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9634
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3279  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1435  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7138
   Biowin6 (MITI Non-Linear Model):   0.8187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2630
 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):  54.9 Pa (0.412 mm Hg)
  Log Koa (Koawin est  ): 4.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-008 
       Octanol/air (Koa) model:  6.21E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-006 
       Mackay model           :  4.37E-006 
       Octanol/air (Koa) model:  4.97E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4977 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.492 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 3.17E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.33
      Log Koc:  1.871 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.835E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.486  years  
  Kb Half-Life at pH 7:      24.859  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.147 (BCF = 14.03)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      27.07  hours   (1.128 days)
    Half-Life from Model Lake :      394.6  hours   (16.44 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.71  percent
    Total to Air:                1.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.49            2.55         1000       
   Water     29.2            208          1000       
   Soil      70.2            416          1000       
   Sediment  0.15            1.87e+003    0          
     Persistence Time: 262 hr




                    

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