N-Methylmaleimide C5H5NO2 structure – Flashcards

Flashcard maker : Patricia Harrah

Molecular Formula C5H5NO2
Average mass 111.099 Da
Density 1.3±0.1 g/cm3
Boiling Point 194.1±9.0 °C at 760 mmHg
Flash Point 84.4±11.1 °C
Molar Refractivity 26.6±0.3 cm3
Polarizability 10.5±0.5 10-24cm3
Surface Tension 46.6±3.0 dyne/cm
Molar Volume 86.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      97 °C TCI M0807
      94-96 °C Alfa Aesar
      95 °C Jean-Claude Bradley Open Melting Point Dataset 23571, 8104
      94-96 °C Alfa Aesar L00437
      95-97 °C LabNetwork LN00196201
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      97 °C TCI
      97 °C TCI M0807
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      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
      GHS07; GHS09 Novochemy
      H300-H310-H330-H314-H317 Alfa Aesar L00437
      H304; H332; H403 Novochemy
      P260-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501a Alfa Aesar L00437
      P309+P311; P211; P242 Novochemy
      R22 Novochemy
      TOXIC Alfa Aesar L00437
      Warning Novochemy
  • 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:

 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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