ChemSpider 2D Image | N-[1-(4-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide | C19H22ClN5O

N-[1-(4-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

  • Molecular FormulaC19H22ClN5O
  • Average mass371.864 Da
  • Monoisotopic mass371.151276 Da
  • ChemSpider ID3716988

More details:

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

1H-Pyrazole-4-carboxamide, N-[1-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl]-1-ethyl-5-methyl- [ACD/Index Name]
N-[1-(4-Chlorbenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-ethyl-5-methyl-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
N-[1-(4-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
N-[1-(4-Chlorobenzyl)-3,5-diméthyl-1H-pyrazol-4-yl]-1-éthyl-5-méthyl-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
1-Ethyl-5-methyl-1H-pyrazole-4-carboxylic acid [1-(4-chloro-benzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-amide
515849-26-0 [RN]
AC1ND3XP
AGN-PC-0LCM5B
AK-968/41022829
AKOS003762752
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 480.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.2±28.7 °C
    Index of Refraction: 1.634
    Molar Refractivity: 104.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 212.40
    ACD/KOC (pH 5.5): 1611.42
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 212.69
    ACD/KOC (pH 7.4): 1613.65
    Polar Surface Area: 65 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 45.0±7.0 dyne/cm
    Molar Volume: 291.7±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-011  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  0.7801
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2587 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.903E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -11.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7622
   Biowin2 (Non-Linear Model)     :   0.5338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8920  (months      )
   Biowin4 (Primary Survey Model) :   3.1457  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1018
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7874
 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):  2.91E-007 Pa (2.18E-009 mm Hg)
  Log Koa (Koawin est  ): 16.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  5.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.7156 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2043
      Log Koc:  3.310 

 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 = 2.696 (BCF = 497.1)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.047E+010  hours   (1.686E+009 days)
    Half-Life from Model Lake : 4.415E+011  hours   (1.839E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       7.85e-005       4.37         1000       
   Water     7.86            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement