ChemSpider 2D Image | N-(p-Methoxyphenyl)maleimide | C11H9NO3

N-(p-Methoxyphenyl)maleimide

  • Molecular FormulaC11H9NO3
  • Average mass203.194 Da
  • Monoisotopic mass203.058243 Da
  • ChemSpider ID206705

More details:

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

1-(4-Methoxyphenyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
1-(4-methoxyphenyl)pyrrole-2,5-dione
1081-17-0 [RN]
1H-Pyrrole-2,5-dione, 1-(4-methoxyphenyl)- [ACD/Index Name]
MFCD00022579 [MDL number]
N-(p-Methoxyphenyl)maleimide
[1081-17-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06262803 [DBID]
BIM-0009202.P001 [DBID]
CBMicro_009198 [DBID]
NSC39727 [DBID]
ZINC00092512 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 361.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 172.3±23.2 °C
Index of Refraction: 1.603
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 45.94
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 45.94
Polar Surface Area: 47 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 154.3±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-007  (Modified Grain method)
    Subcooled liquid VP: 4.54E-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):  6307
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1177.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.977E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -7.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7827
   Biowin2 (Non-Linear Model)     :   0.9146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6920  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3485
   Biowin6 (MITI Non-Linear Model):   0.1884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4058
 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):  0.000605 Pa (4.54E-006 mm Hg)
  Log Koa (Koawin est  ): 8.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00496 
       Octanol/air (Koa) model:  2.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  0.00232 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3348 E-12 cm3/molecule-sec
      Half-Life =     0.746 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.954 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): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.29
      Log Koc:  1.420 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.324E+005  hours   (1.802E+004 days)
    Half-Life from Model Lake : 4.718E+006  hours   (1.966E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0299          16.1         1000       
   Water     41.2            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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