ChemSpider 2D Image | 1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE | C24H20N2O3

1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE

  • Molecular FormulaC24H20N2O3
  • Average mass384.427 Da
  • Monoisotopic mass384.147400 Da
  • ChemSpider ID4450790

More details:






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

1-BENZYL-3-(4-METHOXYPHENYLAMINO)-4-PHENYLPYRROLE-2,5-DIONE
1-Benzyl-3-[(4-methoxyphenyl)amino]-4-phenyl-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-Benzyl-3-[(4-methoxyphenyl)amino]-4-phenyl-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-Benzyl-3-[(4-méthoxyphényl)amino]-4-phényl-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1H-Pyrrole-2,5-dione, 3-[(4-methoxyphenyl)amino]-4-phenyl-1-(phenylmethyl)- [ACD/Index Name]
1-benzyl-3-[(4-methoxyphenyl)amino]-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione
1-benzyl-3-[(4-methoxyphenyl)amino]-4-phenylpyrrole-2,5-dione
C504517
GSK 3987
GSK3987
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 572.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 299.9±30.1 °C
Index of Refraction: 1.684
Molar Refractivity: 111.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 539.46
ACD/KOC (pH 5.5): 3141.50
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 539.46
ACD/KOC (pH 7.4): 3141.50
Polar Surface Area: 59 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 293.5±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-014  (Modified Grain method)
    Subcooled liquid VP: 3.95E-011 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):  0.1289
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.712E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -12.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7189
   Biowin2 (Non-Linear Model)     :   0.8160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2006  (months      )
   Biowin4 (Primary Survey Model) :   3.2716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3343
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2503
 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):  5.27E-009 Pa (3.95E-011 mm Hg)
  Log Koa (Koawin est  ): 17.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  570 
       Octanol/air (Koa) model:  1.48E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.3217 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.800 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.351E+004
      Log Koc:  4.866 

 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 = 3.332 (BCF = 2148)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.631E+011  hours   (6.794E+009 days)
    Half-Life from Model Lake : 1.779E+012  hours   (7.412E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.001           2.82         1000       
   Water     5.2             1.44e+003    1000       
   Soil      68.3            2.88e+003    1000       
   Sediment  26.5            1.3e+004     0          
     Persistence Time: 3.8e+003 hr




                    

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