ChemSpider 2D Image | N-Methylmaleimide | C5H5NO2

N-Methylmaleimide

  • Molecular FormulaC5H5NO2
  • Average mass111.099 Da
  • Monoisotopic mass111.032028 Da
  • ChemSpider ID63446

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

1H-Pyrrole-2,5-dione, 1-methyl- [ACD/Index Name]
1-Methyl-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-Methyl-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-Méthyl-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
930-88-1 [RN]
N-Methyl-2,5-pyrroledione
N-Methylmaleimide [INN]
1-methyl-3-pyrroline-2,5-quinone
1-methylazoline-2,5-dione
1-methylpyrrole-2,5-dione
More...

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

389412_ALDRICH [DBID]
67745_FLUKA [DBID]
AI3-22153 [DBID]
BRN 0108550 [DBID]
NSC 57594 [DBID]
NSC57594 [DBID]
ZINC01688138 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      23/24/25-34-43 Alfa Aesar L00437
      26-27-36/37/39-45 Alfa Aesar L00437
      4-9-20-26-27-36/37/39-45-60 Alfa Aesar L00437
      6.1 Alfa Aesar L00437
      Danger Alfa Aesar L00437
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar L00437
      H300-H310-H330-H314-H317 Alfa Aesar L00437
      P260-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501a Alfa Aesar L00437
      TOXIC Alfa Aesar L00437
  • Gas Chromatography
    • Retention Index (Kovats):

      1074 (estimated with error: 89) NIST Spectra mainlib_134367, replib_159518, replib_235413
    • Retention Index (Normal Alkane):

      925.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (4 min) ^ 20 0C/min -> 120 0C (10 min) ^ 20 0C/min -> 300 0C (23 min); CAS no: 930881; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Cheng-Yu Wang, F., Composition and structure analysis of styrene-maleic anhydride copolymer by pyrolysis--gas chromatography, J. Chromatogr. A, 765, 1997, 279-285.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 194.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 84.4±11.1 °C
Index of Refraction: 1.530
Molar Refractivity: 26.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.13
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.13
Polar Surface Area: 37 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 86.1±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000223  (Modified Grain method)
    MP  (exp database):  95 deg C
    Subcooled liquid VP: 0.00106 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):  9.096e+004
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.291e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.584E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -6.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6947
   Biowin2 (Non-Linear Model)     :   0.8071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9537  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3944
   Biowin6 (MITI Non-Linear Model):   0.3531
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6095
 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):  0.141 Pa (0.00106 mm Hg)
  Log Koa (Koawin est  ): 6.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  5.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000766 
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  4.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8136 E-12 cm3/molecule-sec
      Half-Life =     0.600 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.205 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.118
      Log Koc:  0.852 

 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: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.44E+004  hours   (1850 days)
    Half-Life from Model Lake : 4.844E+005  hours   (2.018E+004 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       0.272           13.2         1000       
   Water     39.8            360          1000       
   Soil      59.8            720          1000       
   Sediment  0.0737          3.24e+003    0          
     Persistence Time: 523 hr




                    

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