ChemSpider 2D Image | 3-Anilino-1-(4-methoxyphenyl)-1H-pyrrole-2,5-dione | C17H14N2O3

3-Anilino-1-(4-methoxyphenyl)-1H-pyrrole-2,5-dione

  • Molecular FormulaC17H14N2O3
  • Average mass294.305 Da
  • Monoisotopic mass294.100433 Da
  • ChemSpider ID612320

More details:

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

1H-Pyrrole-2,5-dione, 1-(4-methoxyphenyl)-3-(phenylamino)- [ACD/Index Name]
3-Anilino-1-(4-methoxyphenyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-Anilino-1-(4-methoxyphenyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-Anilino-1-(4-méthoxyphényl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1-(4-methoxyphenyl)-3-(phenylamino)-1H-pyrrole-2,5-dione
1-(4-methoxyphenyl)-3-(phenylamino)-2,5-dihydro-1H-pyrrole-2,5-dione
1-(4-methoxyphenyl)-3-(phenylamino)azoline-2,5-dione
1-(4-Methoxy-phenyl)-3-phenylamino-pyrrole-2,5-dione
308293-27-8 [RN]
3-anilino-1-(4-methoxyphenyl)pyrrole-2,5-dione
More...

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

BIM-0002948.P001 [DBID]
CBMicro_002961 [DBID]
ZINC00084404 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 474.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.5±28.7 °C
    Index of Refraction: 1.682
    Molar Refractivity: 82.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 14.77
    ACD/KOC (pH 5.5): 239.16
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.77
    ACD/KOC (pH 7.4): 239.16
    Polar Surface Area: 59 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 64.6±3.0 dyne/cm
    Molar Volume: 217.2±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  85.82
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.120E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -9.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6337
   Biowin2 (Non-Linear Model)     :   0.7251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3777  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0453
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0575
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 12.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  0.478 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1239 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.100 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): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1376
      Log Koc:  3.139 

 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 = 1.273 (BCF = 18.77)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.198E+008  hours   (9.158E+006 days)
    Half-Life from Model Lake : 2.398E+009  hours   (9.99E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.00426         4.09         1000       
   Water     15.6            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.143           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement