ChemSpider 2D Image | N-(4-Hydroxyphenyl)maleimide | C10H7NO3

N-(4-Hydroxyphenyl)maleimide

  • Molecular FormulaC10H7NO3
  • Average mass189.167 Da
  • Monoisotopic mass189.042587 Da
  • ChemSpider ID73750

More details:






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

1-(4-Hydroxyphenyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-(4-Hydroxyphenyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-(4-Hydroxyphényl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1-(4-HYDROXYPHENYL)-2,5-DIOXO-PYRROLE
1H-Pyrrole-2,5-dione, 1-(4-hydroxyphenyl)- [ACD/Index Name]
230-750-6 [EINECS]
7300-91-6 [RN]
N-(4-Hydroxyphenyl)maleimide
[7300-91-6] [RN]
1-(4'-Hydroxyphenyl)-1H-pyrrole-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0611/0028290 [DBID]
EU-0050807 [DBID]
NSC148152 [DBID]
NSC39735 [DBID]
ZINC00059646 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 397.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 193.9±23.2 °C
    Index of Refraction: 1.672
    Molar Refractivity: 48.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.35
    ACD/LogD (pH 5.5): 0.42
    ACD/BCF (pH 5.5): 1.23
    ACD/KOC (pH 5.5): 40.33
    ACD/LogD (pH 7.4): 0.41
    ACD/BCF (pH 7.4): 1.19
    ACD/KOC (pH 7.4): 38.96
    Polar Surface Area: 58 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 71.3±3.0 dyne/cm
    Molar Volume: 128.7±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) =  0.40
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  421.95  (Adapted Stein & Brown method)
        Melting Pt (deg C):  176.14  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.24E-008  (Modified Grain method)
        Subcooled liquid VP: 4.6E-007 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):  2.239e+004
           log Kow used: 0.40 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  66214 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.39E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.378E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.40  (KowWin est)
      Log Kaw used:  -9.858  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.258
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7733
       Biowin2 (Non-Linear Model)     :   0.7740
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8375  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6145  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2588
       Biowin6 (MITI Non-Linear Model):   0.1290
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3880
     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):  6.13E-005 Pa (4.6E-007 mm Hg)
      Log Koa (Koawin est  ): 10.258
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0489 
           Octanol/air (Koa) model:  0.00445 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.639 
           Mackay model           :  0.796 
           Octanol/air (Koa) model:  0.262 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  19.8301 E-12 cm3/molecule-sec
          Half-Life =     0.539 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.473 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  59.81
          Log Koc:  1.777 
    
     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: 0.40 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.375E+008  hours   (9.898E+006 days)
        Half-Life from Model Lake : 2.591E+009  hours   (1.08E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  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       0.000262        12           1000       
       Water     37.7            360          1000       
       Soil      62.2            720          1000       
       Sediment  0.0706          3.24e+003    0          
         Persistence Time: 587 hr
    
    
    
    
                        

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