ChemSpider 2D Image | n-(1-methylpropyl)maleimide | C8H11NO2

n-(1-methylpropyl)maleimide

  • Molecular FormulaC8H11NO2
  • Average mass153.178 Da
  • Monoisotopic mass153.078979 Da
  • ChemSpider ID213906

More details:






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

102331-61-3 [RN]
1H-Pyrrole-2,5-dione, 1-(2-methylpropyl)- [ACD/Index Name]
1-Isobutyl-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-Isobutyl-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-Isobutyl-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
n-(1-methylpropyl)maleimide
(4-Methyl-1,2,5-oxadiazol-3-yl)methanamine
1-(1-METHYLPROPYL)-1H-PYRROLE 2,5-DIONE,1-(1-METHYLPROPYL)
1-(1-Methylpropyl)-1H-pyrrole-2,5-dione
1-(2-methylpropyl)-1H-pyrrole-2,5-dione
More...

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

NSC55578 [DBID]
ZINC01237977 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 235.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 95.5±11.1 °C
Index of Refraction: 1.502
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.31
ACD/KOC (pH 5.5): 99.07
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.31
ACD/KOC (pH 7.4): 99.07
Polar Surface Area: 37 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 137.0±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000201 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):  3950
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -5.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6746
   Biowin2 (Non-Linear Model)     :   0.6971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8607  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2684
   Biowin6 (MITI Non-Linear Model):   0.1868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3900
 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):  0.0268 Pa (0.000201 mm Hg)
  Log Koa (Koawin est  ): 7.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  5.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00403 
       Mackay model           :  0.00888 
       Octanol/air (Koa) model:  0.000457 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6869 E-12 cm3/molecule-sec
      Half-Life =     0.433 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.199 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): 0.00645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.22
      Log Koc:  1.593 

 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 = 0.445 (BCF = 2.784)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.23E+004  hours   (929.1 days)
    Half-Life from Model Lake : 2.433E+005  hours   (1.014E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.42            9.75         1000       
   Water     32.7            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.0773          3.24e+003    0          
     Persistence Time: 515 hr




                    

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