Found 30 results

Search term: MF = 'C_{21}H_{15}Cl_{3}N_{4}O_{3}'
ChemSpider 2D Image | 3-Chloro-1-(2,3-dichlorophenyl)-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-1H-pyrrole-2,5-dione | C21H15Cl3N4O3

3-Chloro-1-(2,3-dichlorophenyl)-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-1H-pyrrole-2,5-dione

  • Molecular FormulaC21H15Cl3N4O3
  • Average mass477.728 Da
  • Monoisotopic mass476.020966 Da
  • ChemSpider ID1333322

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-[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)amino]- [ACD/Index Name]
3-Chlor-1-(2,3-dichlorphenyl)-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-Chloro-1-(2,3-dichlorophenyl)-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-Chloro-1-(2,3-dichlorophényl)-4-[(1,5-diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)amino]-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 572.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 300.1±32.9 °C
Index of Refraction: 1.729
Molar Refractivity: 118.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.40
ACD/KOC (pH 5.5): 257.64
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.41
ACD/KOC (pH 7.4): 257.83
Polar Surface Area: 73 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 76.3±5.0 dyne/cm
Molar Volume: 296.1±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-016  (Modified Grain method)
    Subcooled liquid VP: 2.15E-013 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):  4.861
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1705.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.108E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -14.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3258
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6035  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7754  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5958
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5102
 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):  2.87E-011 Pa (2.15E-013 mm Hg)
  Log Koa (Koawin est  ): 17.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+005 
       Octanol/air (Koa) model:  6.75E+004 
   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 =  94.9254 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.352 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.162525 E-17 cm3/molecule-sec
      Half-Life =     0.986 Days (at 7E11 mol/cm3)
      Half-Life =     23.659 Hrs
   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    :  3.647E+005
      Log Koc:  5.562 

 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 = 1.383 (BCF = 24.17)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.8E+013  hours   (1.167E+012 days)
    Half-Life from Model Lake : 3.055E+014  hours   (1.273E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.00105         2.43         1000       
   Water     9.49            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  0.133           3.89e+004    0          
     Persistence Time: 5.38e+003 hr

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