ChemSpider 2D Image | 4-Chloro-N-[3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazol-4-yl]-1-methyl-1H-pyrazole-3-carboxamide | C18H20ClN5O

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

  • Molecular FormulaC18H20ClN5O
  • Average mass357.837 Da
  • Monoisotopic mass357.135651 Da
  • ChemSpider ID1029654

More details:

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

1H-Pyrazole-3-carboxamide, 4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-4-yl]-1-methyl- [ACD/Index Name]
4-Chlor-N-[3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazol-4-yl]-1-methyl-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
4-Chloro-N-[3,5-dimethyl-1-(4-methylbenzyl)-1H-pyrazol-4-yl]-1-methyl-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
4-Chloro-N-[3,5-diméthyl-1-(4-méthylbenzyl)-1H-pyrazol-4-yl]-1-méthyl-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
489450-87-5 [RN]
4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid [3,5-dimethyl-1-(4-methyl-benzyl)-1H-pyrazol-4-yl]-amide
4-chloro-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
AC1LOMR6
AGN-PC-0K2883
BBXATURZTISABA-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15360491 [DBID]
MLS000550436 [DBID]
SMR000114826 [DBID]
ZINC00999553 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 475.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 241.3±28.7 °C
    Index of Refraction: 1.643
    Molar Refractivity: 99.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 78.54
    ACD/KOC (pH 5.5): 790.82
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.58
    ACD/KOC (pH 7.4): 791.19
    Polar Surface Area: 65 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 275.6±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-011  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  0.7049
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -12.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7689
   Biowin2 (Non-Linear Model)     :   0.5828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9230  (months      )
   Biowin4 (Primary Survey Model) :   3.1660  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1095
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8134
 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):  5.75E-007 Pa (4.31E-009 mm Hg)
  Log Koa (Koawin est  ): 16.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22 
       Octanol/air (Koa) model:  1.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.7652 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1036
      Log Koc:  3.015 

 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 = 2.813 (BCF = 650.4)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.274E+010  hours   (2.198E+009 days)
    Half-Life from Model Lake : 5.754E+011  hours   (2.397E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       2.84e-005       3.84         1000       
   Water     7.54            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  8.55            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

    Click to predict properties on the Chemicalize site


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