ChemSpider 2D Image | 3-Chloro-1-(2,3-dichlorophenyl)-4-[(2-methylphenyl)amino]-1H-pyrrole-2,5-dione | C17H11Cl3N2O2

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

  • Molecular FormulaC17H11Cl3N2O2
  • Average mass381.640 Da
  • Monoisotopic mass379.988617 Da
  • ChemSpider ID859523

More details:

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

1H-Pyrrole-2,5-dione, 3-chloro-1-(2,3-dichlorophenyl)-4-[(2-methylphenyl)amino]- [ACD/Index Name]
3-Chlor-1-(2,3-dichlorphenyl)-4-[(2-methylphenyl)amino]-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-Chloro-1-(2,3-dichlorophenyl)-4-[(2-methylphenyl)amino]-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-Chloro-1-(2,3-dichlorophényl)-4-[(2-méthylphényl)amino]-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1-(2,3-dichlorophenyl)-3-chloro-4-[(2-methylphenyl)amino]azoline-2,5-dione
307527-62-4 [RN]
3-chloro-1-(2,3-dichlorophenyl)-4-(2-methylanilino)pyrrole-2,5-dione
3-chloro-1-(2,3-dichlorophenyl)-4-(2-toluidino)-1H-pyrrole-2,5-dione
AC1LKJRP
AGN-PC-0JZ2PS
More...

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

AP-906/40928117 [DBID]
BIM-0007168.P001 [DBID]
CBMicro_007046 [DBID]
ZINC00645407 [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: 481.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.8±28.7 °C
    Index of Refraction: 1.688
    Molar Refractivity: 94.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 473.40
    ACD/KOC (pH 5.5): 2861.10
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 473.40
    ACD/KOC (pH 7.4): 2861.10
    Polar Surface Area: 49 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 65.9±5.0 dyne/cm
    Molar Volume: 247.3±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-012  (Modified Grain method)
    Subcooled liquid VP: 9.42E-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):  0.5901
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27287 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 :   3.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.864E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -8.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0895
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5596  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6889  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4685
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3007
 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):  1.26E-007 Pa (9.42E-010 mm Hg)
  Log Koa (Koawin est  ): 13.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.9 
       Octanol/air (Koa) model:  5.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       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 =  56.6767 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.265 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    :  1.474E+004
      Log Koc:  4.169 

 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 = 2.752 (BCF = 564.6)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.404E+007  hours   (1.418E+006 days)
    Half-Life from Model Lake : 3.714E+008  hours   (1.547E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.0229          4.51         1000       
   Water     4.78            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  6.93            3.89e+004    0          
     Persistence Time: 6.01e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement