ChemSpider 2D Image | 3-Chloro-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)amino]-1H-pyrrole-2,5-dione | C20H19ClN2O2

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

  • Molecular FormulaC20H19ClN2O2
  • Average mass354.830 Da
  • Monoisotopic mass354.113495 Da
  • ChemSpider ID1001293

More details:

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

1H-Pyrrole-2,5-dione, 3-chloro-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)amino]-
3-Chloro-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)amino]-1H-pyrrole-2,5-dione
1-(2,4-dimethylphenyl)-3-chloro-4-[(4-ethylphenyl)amino]azoline-2,5-dione
307528-18-3 [RN]
3-chloro-1-(2,4-dimethylphenyl)-4-(4-ethylanilino)pyrrole-2,5-dione
AGN-PC-0K1PY5
AKOS001627235
MCULE-2885974648
MolPort-000-660-141
ST50181948
More...

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

BIM-0031554.P001 [DBID]
CBMicro_031435 [DBID]
ZINC00945241 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 471.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 238.7±28.7 °C
    Index of Refraction: 1.640
    Molar Refractivity: 98.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 813.18
    ACD/KOC (pH 5.5): 4214.18
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 813.18
    ACD/KOC (pH 7.4): 4214.18
    Polar Surface Area: 49 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 55.9±5.0 dyne/cm
    Molar Volume: 273.2±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-012  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.4799
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15862 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 :   9.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.322E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -8.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3975
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8823  (months      )
   Biowin4 (Primary Survey Model) :   2.9212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4149
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0693
 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):  1.47E-007 Pa (1.1E-009 mm Hg)
  Log Koa (Koawin est  ): 13.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.5 
       Octanol/air (Koa) model:  3.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.7006 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.742 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    :  2.734E+004
      Log Koc:  4.437 

 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 = 2.980 (BCF = 955.5)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.113E+007  hours   (4.637E+005 days)
    Half-Life from Model Lake : 1.214E+008  hours   (5.059E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.0579          3.47         1000       
   Water     9.46            1.44e+003    1000       
   Soil      72.8            2.88e+003    1000       
   Sediment  17.7            1.3e+004     0          
     Persistence Time: 2.22e+003 hr

    Click to predict properties on the Chemicalize site


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