ChemSpider 2D Image | monoethyl succinate | C6H10O4

monoethyl succinate

  • Molecular FormulaC6H10O4
  • Average mass146.141 Da
  • Monoisotopic mass146.057907 Da
  • ChemSpider ID63778

More details:






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

213-973-3 [EINECS]
4-Ethoxy-4-oxobutanoic acid [ACD/IUPAC Name]
4-Ethoxy-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-éthoxy-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, monoethyl ester [ACD/Index Name]
monoethyl succinate
1070-34-4 [RN]
14092-00-3 [RN]
3-(ethoxycarbonyl)propanoic acid
4-ethoxy-4-oxobutanoicacid
More...

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

475505_ALDRICH [DBID]
AI3-06253 [DBID]
MFCD00053346 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar H55116
      26-36/37-60 Alfa Aesar H55116
      H302-H315-H319-H335 Alfa Aesar H55116
      IRRITANT Matrix Scientific 024044
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H55116
      Warning Alfa Aesar H55116
  • Gas Chromatography
    • Retention Index (Kovats):

      1141 (estimated with error: 89) NIST Spectra mainlib_133368, replib_234868
    • Retention Index (Normal Alkane):

      1079.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 20 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; Start time: 3 min; CAS no: 1070344; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Wilkins, A.L.; Lu, Y.; Tan, S.-T., Extractives from New Zealand honeys. 5. Aliphatic dicarboxylic acids in New Zealand rewarewa (Knightea excelsa) honey, J. Agric. Food Chem., 43, 1995, 3021-3025.) NIST Spectra nist ri
      2350 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min)=> 2C/min => 220C=> 3C/min => 245C(20min); CAS no: 1070344; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Selli, s.; Cabaroglu, T.; Canbas, A., Flavour components of orange wine made from a Turkish cv. Kozan, Int. J. Food Sci. Technol., 38, 2003, 587-593.) NIST Spectra nist ri
      2367 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; CAS no: 1070344; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wei, A.; Mura, K.; Shibamoto, T., Antioxidative activity of volatile chemicals extracted from beer, J. Agric. Food Chem., 49, 2001, 4097-4101.) NIST Spectra nist ri
      2395 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; End time: 40 min; CAS no: 1070344; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Wada, K.; Shibamoto, T., Isolation and identification of volatile compounds from a wine using solid phase extraction, gas chromatography, and gas chromatography/mass spectrometry, J. Agric. Food Chem., 45, 1997, 4362-4366.) NIST Spectra nist ri
    • Retention Index (Linear):

      2440 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C(3min) => 2C/min =>220C=>3C/min =>245C (20min); CAS no: 1070344; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Selli, S.; Cabaroglu, T.; Canbas, A.; Erten, H.; Nurgel, C.; Lepoutre, J.P.; Gunata, Z., Volatile composition of red wine from cv. Kalecik Karasi grown in central Anatolia, Food Chem., 85, 2004, 207-213., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C(3min) =>2C/min =>220C=>3C/min=> 245C(20min); CAS no: 1070344; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Selli, S.; Canbas, A.; Cabaroglu, T.; Erten, H.; Lepoutre, J.-P.; Gunata, Z., Effect of skin contact on the free and bound aroma compounds of the white wine of Vitis vinifera L. cv Narince, Food Control, 17, 2006, 75-82., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C(3min)=>2C/min=>220C=>3C/min=>245C (20min); CAS no: 1070344; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Selli, S.; Canbas, A.; Cabaroglu, T.; Erten, H.; Gunata, Z., Aroma components of cv. Muscat of Bornova wines and influence of skin contact treatment, Food Chem., 94, 2006, 319-326.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 257.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 54.5±6.0 kJ/mol
Flash Point: 106.2±16.1 °C
Index of Refraction: 1.441
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.68
ACD/LogD (pH 7.4): -2.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 125.7±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0279  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.905e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7306e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-009  atm-m3/mole
   Group Method:   2.18E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.085E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -7.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9248
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3810  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2514  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9509
   Biowin6 (MITI Non-Linear Model):   0.9607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1931
 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):  3.63 Pa (0.0272 mm Hg)
  Log Koa (Koawin est  ): 7.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-007 
       Octanol/air (Koa) model:  1.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.99E-005 
       Mackay model           :  6.62E-005 
       Octanol/air (Koa) model:  0.000851 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3994 E-12 cm3/molecule-sec
      Half-Life =     3.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.827E-002  L/mol-sec
  Kb Half-Life at pH 8:      90.883  days   
  Kb Half-Life at pH 7:       2.488  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.247E+006  hours   (1.353E+005 days)
    Half-Life from Model Lake : 3.542E+007  hours   (1.476E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00755         75.5         1000       
   Water     32.9            208          1000       
   Soil      67              416          1000       
   Sediment  0.059           1.87e+003    0          
     Persistence Time: 393 hr




                    

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