ChemSpider 2D Image | 3-Chloro-1-(3-chloro-4-methylphenyl)-4-[(2-methoxyphenyl)amino]-1H-pyrrole-2,5-dione | C18H14Cl2N2O3

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

  • Molecular FormulaC18H14Cl2N2O3
  • Average mass377.221 Da
  • Monoisotopic mass376.038147 Da
  • ChemSpider ID1700885

More details:

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

1H-Pyrrole-2,5-dione, 3-chloro-1-(3-chloro-4-methylphenyl)-4-[(2-methoxyphenyl)amino]- [ACD/Index Name]
3-Chlor-1-(3-chlor-4-methylphenyl)-4-[(2-methoxyphenyl)amino]-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-Chloro-1-(3-chloro-4-methylphenyl)-4-[(2-methoxyphenyl)amino]-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-Chloro-1-(3-chloro-4-méthylphényl)-4-[(2-méthoxyphényl)amino]-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
307534-22-1 [RN]
3-chloro-1-(3-chloro-4-methylphenyl)-4-(2-methoxyanilino)pyrrole-2,5-dione
3-chloro-1-(3-chloro-4-methylphenyl)-4-[(2-methoxyphenyl)amino]azoline-2,5-dione

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

ZINC02971599 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 505.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 259.7±30.1 °C
    Index of Refraction: 1.664
    Molar Refractivity: 95.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 323.14
    ACD/KOC (pH 5.5): 2176.83
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 323.14
    ACD/KOC (pH 7.4): 2176.83
    Polar Surface Area: 59 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 62.5±5.0 dyne/cm
    Molar Volume: 258.2±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-012  (Modified Grain method)
    Subcooled liquid VP: 7.02E-010 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):  0.9989
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62431 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 :   2.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.575E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -9.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2270
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7178  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9377  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2659
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8000
 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):  9.36E-008 Pa (7.02E-010 mm Hg)
  Log Koa (Koawin est  ): 14.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.1 
       Octanol/air (Koa) model:  39.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2702 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.553 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6348
      Log Koc:  3.803 

 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 = 2.570 (BCF = 371.6)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.227E+008  hours   (1.761E+007 days)
    Half-Life from Model Lake : 4.612E+009  hours   (1.922E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.00721         5.08         1000       
   Water     4.16            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.41            3.89e+004    0          
     Persistence Time: 7.45e+003 hr

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