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Search term: C16H8Cl4N2O2 (Found by synonym)
ChemSpider 2D Image | 3-Chloro-4-[(4-chlorophenyl)amino]-1-(2,4-dichlorophenyl)-1H-pyrrole-2,5-dione | C16H8Cl4N2O2

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

  • Molecular FormulaC16H8Cl4N2O2
  • Average mass402.059 Da
  • Monoisotopic mass399.933990 Da
  • ChemSpider ID899952

More details:

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

1H-Pyrrole-2,5-dione, 3-chloro-4-[(4-chlorophenyl)amino]-1-(2,4-dichlorophenyl)- [ACD/Index Name]
3-Chlor-4-[(4-chlorphenyl)amino]-1-(2,4-dichlorphenyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-Chloro-4-[(4-chlorophenyl)amino]-1-(2,4-dichlorophenyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-Chloro-4-[(4-chlorophényl)amino]-1-(2,4-dichlorophényl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1-(2,4-dichlorophenyl)-3-chloro-4-[(4-chlorophenyl)amino]azoline-2,5-dione
307506-84-9 [RN]
3-chloro-4-(4-chloroanilino)-1-(2,4-dichlorophenyl)-1H-pyrrole-2,5-dione
3-chloro-4-(4-chloroanilino)-1-(2,4-dichlorophenyl)pyrrole-2,5-dione
AC1LKSZR
AGN-PC-0JZTVR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/14413077 [DBID]
ZINC00726199 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 496.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 253.8±28.7 °C
    Index of Refraction: 1.707
    Molar Refractivity: 94.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1611.86
    ACD/KOC (pH 5.5): 6877.08
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1611.86
    ACD/KOC (pH 7.4): 6877.08
    Polar Surface Area: 49 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 70.9±5.0 dyne/cm
    Molar Volume: 242.5±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-012  (Modified Grain method)
    Subcooled liquid VP: 6.18E-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):  0.3647
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19591 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 :   2.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.931E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -9.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3363
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3827  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5626  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5646
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3312
 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):  8.24E-008 Pa (6.18E-010 mm Hg)
  Log Koa (Koawin est  ): 13.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.4 
       Octanol/air (Koa) model:  10.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2112 E-12 cm3/molecule-sec
      Half-Life =     0.703 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.438 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    :  1.415E+004
      Log Koc:  4.151 

 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 = 2.827 (BCF = 670.8)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.195E+007  hours   (2.164E+006 days)
    Half-Life from Model Lake : 5.667E+008  hours   (2.361E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.0364          16.6         1000       
   Water     4.07            4.32e+003    1000       
   Soil      88.4            8.64e+003    1000       
   Sediment  7.51            3.89e+004    0          
     Persistence Time: 7.16e+003 hr

    Click to predict properties on the Chemicalize site


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