ChemSpider 2D Image | 3-Chloro-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-1-(4-methoxyphenyl)-1H-pyrrole-2,5-dione | C22H19ClN4O4

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

  • Molecular FormulaC22H19ClN4O4
  • Average mass438.864 Da
  • Monoisotopic mass438.109497 Da
  • ChemSpider ID995551

More details:

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

1H-Pyrrole-2,5-dione, 3-chloro-4-[(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)amino]-1-(4-methoxyphenyl)- [ACD/Index Name]
3-Chlor-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-1-(4-methoxyphenyl)-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-Chloro-4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-1-(4-methoxyphenyl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-Chloro-4-[(1,5-diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)amino]-1-(4-méthoxyphényl)-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
307527-50-0 [RN]
3-chloro-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-(4-methoxyphenyl)pyrrole-2,5-dione
4-[(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))amino]-3-chloro-1-(4-methoxyphenyl)azoline-2,5-dione
cid_1177170

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

EU-0006979 [DBID]
MLS000089692 [DBID]
SMR000024310 [DBID]
ZINC00934343 [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: 560.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.6±32.9 °C
Index of Refraction: 1.703
Molar Refractivity: 114.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.19
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 58.42
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 2.06
ACD/KOC (pH 7.4): 58.46
Polar Surface Area: 82 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 296.2±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-016  (Modified Grain method)
    Subcooled liquid VP: 5.01E-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):  48.38
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17844 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 :   4.92E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.455E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -15.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8410
   Biowin2 (Non-Linear Model)     :   0.5203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0445  (months      )
   Biowin4 (Primary Survey Model) :   3.2392  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2887
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2973
 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):  6.68E-011 Pa (5.01E-013 mm Hg)
  Log Koa (Koawin est  ): 17.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49E+004 
       Octanol/air (Koa) model:  8.24E+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 = 104.4539 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.229 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    :  9.498E+004
      Log Koc:  4.978 

 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 = 0.705 (BCF = 5.074)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.493E+014  hours   (1.039E+013 days)
    Half-Life from Model Lake :  2.72E+015  hours   (1.133E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000153        2.23         1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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