ChemSpider 2D Image | 2-[2-(4-Methoxyphenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione | C17H13NO4

2-[2-(4-Methoxyphenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC17H13NO4
  • Average mass295.289 Da
  • Monoisotopic mass295.084473 Da
  • ChemSpider ID2094022

More details:






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

1H-Isoindole-1,3(2H)-dione, 2-[2-(4-methoxyphenyl)-2-oxoethyl]- [ACD/Index Name]
2-[2-(4-Methoxyphenyl)-2-oxoethyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[2-(4-Methoxyphenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[2-(4-Méthoxyphényl)-2-oxoéthyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[2-(4-methoxyphenyl)-2-oxoethyl]isoindole-1,3-dione
2-[2-(4-METHOXY-PHENYL)-2-OXO-ETHYL]-ISOINDOLE-1,3-DIONE
970-56-9 [RN]
N-(4'-methoxybenzoyl)methylphthalimide

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

ZINC00158043 [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: 496.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 254.1±23.2 °C
    Index of Refraction: 1.621
    Molar Refractivity: 78.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.39
    ACD/KOC (pH 5.5): 639.68
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.39
    ACD/KOC (pH 7.4): 639.68
    Polar Surface Area: 64 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 223.6±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) =  3.19
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  513.93  (Adapted Stein & Brown method)
        Melting Pt (deg C):  219.11  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.03E-010  (Modified Grain method)
        Subcooled liquid VP: 1.22E-008 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):  24.55
           log Kow used: 3.19 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  38.714 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.53E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.630E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.19  (KowWin est)
      Log Kaw used:  -9.841  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.031
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7457
       Biowin2 (Non-Linear Model)     :   0.6481
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4660  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4766  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2622
       Biowin6 (MITI Non-Linear Model):   0.0807
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1948
     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):  1.63E-006 Pa (1.22E-008 mm Hg)
      Log Koa (Koawin est  ): 13.031
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.84 
           Octanol/air (Koa) model:  2.64 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.985 
           Mackay model           :  0.993 
           Octanol/air (Koa) model:  0.995 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  39.0537 E-12 cm3/molecule-sec
          Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.287 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  71.08
          Log Koc:  1.852 
    
     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 = 0.918 (BCF = 8.285)
           log Kow used: 3.19 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.85E+008  hours   (1.188E+007 days)
        Half-Life from Model Lake : 3.109E+009  hours   (1.296E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.67  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.53  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       0.00279         6.57         1000       
       Water     12.3            900          1000       
       Soil      87.3            1.8e+003     1000       
       Sediment  0.431           8.1e+003     0          
         Persistence Time: 1.79e+003 hr
    
    
    
    
                        

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