ChemSpider 2D Image | 3-Chloro-1-(3-chloro-4-fluorophenyl)-4-({2-methyl-5-[(4-methyl-1-piperazinyl)carbonyl]phenyl}amino)-1H-pyrrole-2,5-dione | C23H21Cl2FN4O3

3-Chloro-1-(3-chloro-4-fluorophenyl)-4-({2-methyl-5-[(4-methyl-1-piperazinyl)carbonyl]phenyl}amino)-1H-pyrrole-2,5-dione

  • Molecular FormulaC23H21Cl2FN4O3
  • Average mass491.342 Da
  • Monoisotopic mass490.097473 Da
  • ChemSpider ID1170977

More details:

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

1H-Pyrrole-2,5-dione, 3-chloro-1-(3-chloro-4-fluorophenyl)-4-[[2-methyl-5-[(4-methyl-1-piperazinyl)carbonyl]phenyl]amino]- [ACD/Index Name]
3-Chlor-1-(3-chlor-4-fluorphenyl)-4-({2-methyl-5-[(4-methyl-1-piperazinyl)carbonyl]phenyl}amino)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-Chloro-1-(3-chloro-4-fluorophenyl)-4-({2-methyl-5-[(4-methyl-1-piperazinyl)carbonyl]phenyl}amino)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-Chloro-1-(3-chloro-4-fluorophényl)-4-({2-méthyl-5-[(4-méthyl-1-pipérazinyl)carbonyl]phényl}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: 1.5±0.1 g/cm3
Boiling Point: 626.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.7±31.5 °C
Index of Refraction: 1.674
Molar Refractivity: 123.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 2.68
ACD/KOC (pH 5.5): 31.24
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 38.66
ACD/KOC (pH 7.4): 451.06
Polar Surface Area: 73 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 328.1±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-016  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  4.13
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.029E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -17.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7644
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8078  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6269  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6708
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0054
 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):  6.59E-011 Pa (4.94E-013 mm Hg)
  Log Koa (Koawin est  ): 20.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E+004 
       Octanol/air (Koa) model:  9.64E+007 
   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 = 139.8767 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.918 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    :  4.069E+004
      Log Koc:  4.609 

 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 = 1.369 (BCF = 23.37)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.255E+016  hours   (1.773E+015 days)
    Half-Life from Model Lake : 4.642E+017  hours   (1.934E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       3.08e-007       1.83         1000       
   Water     9.62            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  0.129           3.89e+004    0          
     Persistence Time: 5.43e+003 hr

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