ChemSpider 2D Image | 3-Chloro-4-[(2-methoxyphenyl)amino]-1-(4-methylphenyl)-1H-pyrrole-2,5-dione | C18H15ClN2O3

3-Chloro-4-[(2-methoxyphenyl)amino]-1-(4-methylphenyl)-1H-pyrrole-2,5-dione

  • Molecular FormulaC18H15ClN2O3
  • Average mass342.776 Da
  • Monoisotopic mass342.077118 Da
  • ChemSpider ID628708

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

1H-Pyrrole-2,5-dione, 3-chloro-4-[(2-methoxyphenyl)amino]-1-(4-methylphenyl)- [ACD/Index Name]
3-Chlor-4-[(2-methoxyphenyl)amino]-1-(4-methylphenyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-Chloro-4-[(2-methoxyphenyl)amino]-1-(4-methylphenyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-Chloro-4-[(2-méthoxyphényl)amino]-1-(4-méthylphényl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
303034-27-7 [RN]
3-chloro-4-(2-methoxyanilino)-1-(4-methylphenyl)-1H-pyrrole-2,5-dione
3-chloro-4-(2-methoxyanilino)-1-(4-methylphenyl)pyrrole-2,5-dione
3-Chloro-4-(2-methoxy-phenylamino)-1-p-tolyl-pyrrole-2,5-dione
3-chloro-4-[(2-methoxyphenyl)amino]-1-(4-methylphenyl)azoline-2,5-dione
AC1LEYYM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/14183575 [DBID]
BIM-0046136.P001 [DBID]
CBMicro_046281 [DBID]
ZINC00121640 [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: 469.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 237.9±28.7 °C
    Index of Refraction: 1.657
    Molar Refractivity: 91.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 170.34
    ACD/KOC (pH 5.5): 1376.51
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 170.34
    ACD/KOC (pH 7.4): 1376.51
    Polar Surface Area: 59 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 60.2±5.0 dyne/cm
    Molar Volume: 247.4±5.0 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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-011  (Modified Grain method)
    Subcooled liquid VP: 2.12E-009 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):  5.742
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7907 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.583E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -9.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4258
   Biowin2 (Non-Linear Model)     :   0.0577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0006  (months      )
   Biowin4 (Primary Survey Model) :   3.1528  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1614
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4932
 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):  2.83E-007 Pa (2.12E-009 mm Hg)
  Log Koa (Koawin est  ): 13.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.6 
       Octanol/air (Koa) model:  6.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7838 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.343 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3839
      Log Koc:  3.584 

 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 = 2.074 (BCF = 118.5)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.986E+008  hours   (1.244E+007 days)
    Half-Life from Model Lake : 3.258E+009  hours   (1.357E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0101          4.66         1000       
   Water     9.44            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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