ChemSpider 2D Image | 3-(5-Cyano-2,4-dimethyl-6-oxo-1,6-dihydro-3-pyridinyl)-N-[1-(2,4-dichlorobenzyl)-1H-pyrazol-5-yl]propanamide | C21H19Cl2N5O2

3-(5-Cyano-2,4-dimethyl-6-oxo-1,6-dihydro-3-pyridinyl)-N-[1-(2,4-dichlorobenzyl)-1H-pyrazol-5-yl]propanamide

  • Molecular FormulaC21H19Cl2N5O2
  • Average mass444.314 Da
  • Monoisotopic mass443.091583 Da
  • ChemSpider ID11736815

More details:

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

3-(5-Cyan-2,4-dimethyl-6-oxo-1,6-dihydro-3-pyridinyl)-N-[1-(2,4-dichlorbenzyl)-1H-pyrazol-5-yl]propanamid [German] [ACD/IUPAC Name]
3-(5-Cyano-2,4-dimethyl-6-oxo-1,6-dihydro-3-pyridinyl)-N-[1-(2,4-dichlorobenzyl)-1H-pyrazol-5-yl]propanamide [ACD/IUPAC Name]
3-(5-Cyano-2,4-diméthyl-6-oxo-1,6-dihydro-3-pyridinyl)-N-[1-(2,4-dichlorobenzyl)-1H-pyrazol-5-yl]propanamide [French] [ACD/IUPAC Name]
3-Pyridinepropanamide, 5-cyano-N-[1-[(2,4-dichlorophenyl)methyl]-1H-pyrazol-5-yl]-1,6-dihydro-2,4-dimethyl-6-oxo- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 739.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 401.0±32.9 °C
Index of Refraction: 1.659
Molar Refractivity: 117.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.34
ACD/KOC (pH 5.5): 1073.26
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.16
ACD/KOC (pH 7.4): 1053.79
Polar Surface Area: 100 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 318.0±7.0 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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-016  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  0.2991
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.84 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.717E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -15.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8985
   Biowin2 (Non-Linear Model)     :   0.9367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6133  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1874
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6959
 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):  2.52E-011 Pa (1.89E-013 mm Hg)
  Log Koa (Koawin est  ): 19.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+005 
       Octanol/air (Koa) model:  6.21E+006 
   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 = 222.9702 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.533499 E-17 cm3/molecule-sec
      Half-Life =     0.056 Days (at 7E11 mol/cm3)
      Half-Life =      1.339 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    :  6255
      Log Koc:  3.796 

 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 = 2.427 (BCF = 267.4)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.112E+014  hours   (4.633E+012 days)
    Half-Life from Model Lake : 1.213E+015  hours   (5.054E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.000198        0.619        1000       
   Water     4.07            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.04            3.89e+004    0          
     Persistence Time: 7.97e+003 hr

Click to predict properties on the Chemicalize site


Advertisement