ChemSpider 2D Image | 3-Chloro-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)amino]-1H-pyrrole-2,5-dione | C19H16Cl2N2O3

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

  • Molecular FormulaC19H16Cl2N2O3
  • Average mass391.248 Da
  • Monoisotopic mass390.053802 Da
  • ChemSpider ID890985

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

1H-Pyrrole-2,5-dione, 3-chloro-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)amino]- [ACD/Index Name]
3-Chlor-1-(3-chlor-4-methylphenyl)-4-[(4-ethoxyphenyl)amino]-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-Chloro-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)amino]-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-Chloro-1-(3-chloro-4-méthylphényl)-4-[(4-éthoxyphényl)amino]-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
307534-26-5 [RN]
3-chloro-1-(3-chloro-4-methylphenyl)-4-(4-ethoxyanilino)-1H-pyrrole-2,5-dione
3-chloro-1-(3-chloro-4-methylphenyl)-4-(4-ethoxyanilino)pyrrole-2,5-dione
3-chloro-1-(3-chloro-4-methylphenyl)-4-[(4-ethoxyphenyl)amino]azoline-2,5-dione
AC1LK3G4
AGN-PC-0JZOAM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15032998 [DBID]
ZINC00706908 [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: 518.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.2±30.1 °C
    Index of Refraction: 1.653
    Molar Refractivity: 100.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 529.40
    ACD/KOC (pH 5.5): 3099.48
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 529.40
    ACD/KOC (pH 7.4): 3099.48
    Polar Surface Area: 59 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 60.8±5.0 dyne/cm
    Molar Volume: 274.4±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-012  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  0.3118
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18803 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 :   3.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.246E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -9.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2203
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6868  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9175  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2582
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7740
 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):  4.69E-008 Pa (3.52E-010 mm Hg)
  Log Koa (Koawin est  ): 14.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.9 
       Octanol/air (Koa) model:  92.5 
   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 =  55.6140 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.308 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.147E+004
      Log Koc:  4.060 

 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 = 2.948 (BCF = 887.7)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.244E+008  hours   (1.352E+007 days)
    Half-Life from Model Lake : 3.539E+009  hours   (1.475E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.0131          4.6          1000       
   Water     3.91            4.32e+003    1000       
   Soil      85.6            8.64e+003    1000       
   Sediment  10.5            3.89e+004    0          
     Persistence Time: 7.19e+003 hr

    Click to predict properties on the Chemicalize site


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