Dimethyl 2-methoxysuccinate

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Gas Chromatography

Retention Index (Kovats):

1063 (estimated with error: 89) NIST Spectra mainlib_332851, replib_7175, replib_110119, replib_186506

Retention Index (Normal Alkane):

1115.4 (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: 4148974; 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

1113 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 275 C; Start time: 7 min; CAS no: 4148974; Active phase: OV-101; Carrier gas: H2; Data type: Normal alkane RI; Authors: Pinkston, D.; Spiteller, G.; von Henning, H.; Matthaei, D., High-resolution gas chromatography-mass spectrometry of the methyl esters of organic acids from uremic hemofiltrates, J. Chromatogr., 223, 1981, 1-19., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 280 C; Start time: 7 min; CAS no: 4148974; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Spiteller, M.; Spiteller, G., Trennung und charakterisierung saurer harnbest and- teile, J. Chromatogr., 164, 1979, 253-317.) NIST Spectra nist ri

1142.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (1.5 min) ^ 25 0C/min -> 100 0C (5 min) ^ 5 0C/min -> 315 0C (35 min); CAS no: 4148974; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubatova, A.; Vermeylen, R.; Claeys, M.; Cafmeyer, J.; Maenhaut, W.; Roberts, G.; Artaxo, P., Carbonaceous aerosol characterization in the Amazon basin, Brazil: novel dicarboxylic acids and related compounds, Atmos. Environ., 34, 2000, 5037-5051.) NIST Spectra nist ri

Retention Index (Linear):

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

Density:	1.1±0.1 g/cm³
Boiling Point:	223.4±20.0 °C at 760 mmHg
Vapour Pressure:	0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization:	46.0±3.0 kJ/mol
Flash Point:	89.8±21.8 °C
Index of Refraction:	1.418
Molar Refractivity:	39.7±0.3 cm³
#H bond acceptors:	5
#H bond donors:	0
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	0.70
ACD/LogD (pH 5.5):	0.58
ACD/BCF (pH 5.5):	1.64
ACD/KOC (pH 5.5):	49.57
ACD/LogD (pH 7.4):	0.58
ACD/BCF (pH 7.4):	1.64
ACD/KOC (pH 7.4):	49.57
Polar Surface Area:	62 Å²
Polarizability:	15.8±0.5 10^-24cm³
Surface Tension:	32.6±3.0 dyne/cm
Molar Volume:	157.8±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) =  -0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.35e+005
       log Kow used: -0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7964e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.078E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.43  (KowWin est)
  Log Kaw used:  -5.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6647
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0816  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0417  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8770
   Biowin6 (MITI Non-Linear Model):   0.9317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5440
 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):  147 Pa (1.1 mm Hg)
  Log Koa (Koawin est  ): 5.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-008 
       Octanol/air (Koa) model:  4.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-007 
       Mackay model           :  1.64E-006 
       Octanol/air (Koa) model:  3.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1332 E-12 cm3/molecule-sec
      Half-Life =     1.744 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.19E-006 (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 :  2.093E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.336  days   
  Kb Half-Life at pH 7:       1.050  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.693E+004  hours   (705.5 days)
    Half-Life from Model Lake : 1.848E+005  hours   (7701 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.855           41.9         1000       
   Water     40.7            360          1000       
   Soil      58.4            720          1000       
   Sediment  0.0747          3.24e+003    0          
     Persistence Time: 505 hr

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More details:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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