ChemSpider 2D Image | Mesuximide | C12H13NO2

Mesuximide

  • Molecular FormulaC12H13NO2
  • Average mass203.237 Da
  • Monoisotopic mass203.094635 Da
  • ChemSpider ID6231

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Mesuximide [INN] [Wiki]
0G76K8X6C0
1,3-Dimethyl-3-phenyl-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1,3-Dimethyl-3-phenyl-2,5-pyrrolidinedione [ACD/IUPAC Name]
1,3-Diméthyl-3-phényl-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1,3-Dimethyl-3-phenylpyrrolidin-2,5-dion
1,3-dimethyl-3-phenylpyrrolidine-2,5-dione
1,3-diméthyl-3-phénylpyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1,3-dimethyl-3-phenyl- [ACD/Index Name]
201-026-7 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

582 [DBID]
BRN 0168315 [DBID]
D00404 [DBID]
HSDB 3124 [DBID]
PM 396 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Amine; Amide; Drug; Anticonvulsant; Metabolite; Succinimide; Synthetic Compound Toxin, Toxin-Target Database T3D3069
    • Safety:

      N03AD03 Wikidata Q906414
  • Gas Chromatography
    • Retention Index (Kovats):

      1800 (estimated with error: 89) NIST Spectra mainlib_113830, replib_246163, replib_247808, replib_312898, replib_379675
    • Retention Index (Normal Alkane):

      1636.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 22 min; Start time: 1 min; CAS no: 77418; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Manca, D.; Ferron, L.; Weber, J-P., A System for Toxicological Screening by Capillary Gas Chromatography with Use of Drug Retention Index Based on Nitrogen-Containing Reference Compounds, Clin. Chem., 35(4), 1989, 601-607.) NIST Spectra nist ri
      1591 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 130 C; End T: 230 C; CAS no: 77418; Active phase: DB-1; Carrier gas: He; Phase thickness: 2.65 um; Data type: Normal alkane RI; Authors: Anderson, W.H.; Fuller, D.C., A simplified procedure for the isolation, characterization, and identification of weak acid and neutral drugs from whole blood, J. Anal. Toxicol., 11, 1987, 198-204.) NIST Spectra nist ri
      1599 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 130 C; End T: 290 C; End time: 10 min; Start time: 1 min; CAS no: 77418; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sharp, M.E., A rapid screening procedure for acidic and neutral drugs in blood by high resolution gas chromatography, J. Anal. Toxicol., 11, 1987, 8-11.) NIST Spectra nist ri
      1615 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 2.5 K/min; Start T: 120 C; End T: 200 C; CAS no: 77418; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      1622 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 77418; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1635.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 110 C; End T: 290 C; End time: 6.5 min; Start time: 1 min; CAS no: 77418; Active phase: Ultra-2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Watts, V.W.; Simonick, T.F., A retention index library for commonly encountered drugs and metabolites using tri-n-alkylamines as reference compounds, nitrogen-phosphorus detectors, and dual capillary chromatography, J. Anal. Toxicol., 11, 1987, 210-214.) NIST Spectra nist ri
    • Retention Index (Linear):

      1597 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 77418; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 17(2), 1984, 41-49., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 77418; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) NIST Spectra nist ri
      1595 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 77418; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 346.4±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 155.6±17.2 °C
Index of Refraction: 1.552
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 5.99
ACD/KOC (pH 5.5): 125.27
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 5.99
ACD/KOC (pH 7.4): 125.27
Polar Surface Area: 37 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 175.4±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-006  (Modified Grain method)
    MP  (exp database):  52.5 deg C
    BP  (exp database):  121.5 @ 0.1 mm Hg deg C
    Subcooled liquid VP: 8.64E-006 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):  2442
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1846.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.278E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -6.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5949
   Biowin2 (Non-Linear Model)     :   0.5495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2367
   Biowin6 (MITI Non-Linear Model):   0.1124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0363
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00115 Pa (8.64E-006 mm Hg)
  Log Koa (Koawin est  ): 8.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0026 
       Octanol/air (Koa) model:  2.84E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.086 
       Mackay model           :  0.172 
       Octanol/air (Koa) model:  0.00227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1322 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.799 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  424.4
      Log Koc:  2.628 

 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 = 0.415 (BCF = 2.6)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.4E+005  hours   (5835 days)
    Half-Life from Model Lake : 1.528E+006  hours   (6.366E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0642          11.6         1000       
   Water     34.6            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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