ChemSpider 2D Image | N-ethylmaleimide | C6H7NO2

N-ethylmaleimide

  • Molecular FormulaC6H7NO2
  • Average mass125.125 Da
  • Monoisotopic mass125.047676 Da
  • ChemSpider ID4209

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Featured data source



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

128-53-0 [RN]
1-Ethyl-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-Ethyl-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-Éthyl-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1H-Pyrrole-2,5-dione, 1-ethyl- [ACD/Index Name]
N-ethylmaleimide [Wiki]
[128-53-0]
1-ethyl-2,5-dihydro-1H-pyrrole-2,5-dione
1-ethyl-3-pyrroline-2,5-quinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

04259_FLUKA [DBID]
04260_FLUKA [DBID]
128287_ALDRICH [DBID]
AI3-50085 [DBID]
AIDS072433 [DBID]
AIDS-072433 [DBID]
Bio1_000439 [DBID]
Bio1_000928 [DBID]
Bio1_001417 [DBID]
BRN 0112448 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 210.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 73.3±0.0 °C
Index of Refraction: 1.514
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 49.38
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.63
ACD/KOC (pH 7.4): 49.38
Polar Surface Area: 37 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 103.6±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000334  (Modified Grain method)
    MP  (exp database):  45.5 deg C
    Subcooled liquid VP: 0.000514 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):  3.083e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7304e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.784E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -6.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6880
   Biowin2 (Non-Linear Model)     :   0.7741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9227  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4021
   Biowin6 (MITI Non-Linear Model):   0.3588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6355
 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):  0.0685 Pa (0.000514 mm Hg)
  Log Koa (Koawin est  ): 6.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E-005 
       Octanol/air (Koa) model:  1.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00158 
       Mackay model           :  0.00349 
       Octanol/air (Koa) model:  9.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2527 E-12 cm3/molecule-sec
      Half-Life =     0.503 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.039 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): 0.00253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.75
      Log Koc:  1.138 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.54E+004  hours   (1475 days)
    Half-Life from Model Lake : 3.863E+005  hours   (1.61E+004 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       0.327           11.2         1000       
   Water     39.2            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0743          3.24e+003    0          
     Persistence Time: 509 hr




                    

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