Found 279 results

Search term: MF = 'C_{16}H_{15}Cl_{2}N_{5}O'
ChemSpider 2D Image | 4-Chloro-N-[1-(4-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl]-1-methyl-1H-pyrazole-3-carboxamide | C16H15Cl2N5O

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

  • Molecular FormulaC16H15Cl2N5O
  • Average mass364.229 Da
  • Monoisotopic mass363.065369 Da
  • ChemSpider ID3377240

More details:

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

1H-Pyrazole-3-carboxamide, 4-chloro-N-[1-[(4-chlorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]-1-methyl- [ACD/Index Name]
4-Chlor-N-[1-(4-chlorbenzyl)-5-methyl-1H-pyrazol-3-yl]-1-methyl-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
4-Chloro-N-[1-(4-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl]-1-methyl-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
4-Chloro-N-[1-(4-chlorobenzyl)-5-méthyl-1H-pyrazol-3-yl]-1-méthyl-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid [1-(4-chloro-benzyl)-5-methyl-1H-pyrazol-3-yl]-amide
4-chloro-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-methylpyrazole-3-carboxamide
4-CHLORO-N-{1-[(4-CHLOROPHENYL)METHYL]-5-METHYL-1H-PYRAZOL-3-YL}-1-METHYL-1H-PYRAZOLE-3-CARBOXAMIDE
4-CHLORO-N-{1-[(4-CHLOROPHENYL)METHYL]-5-METHYLPYRAZOL-3-YL}-1-METHYLPYRAZOLE-3-CARBOXAMIDE
514800-94-3 [RN]
AC1N53T6
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 488.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.3±28.7 °C
    Index of Refraction: 1.673
    Molar Refractivity: 95.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 188.80
    ACD/KOC (pH 5.5): 1481.72
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 188.77
    ACD/KOC (pH 7.4): 1481.52
    Polar Surface Area: 65 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 52.0±7.0 dyne/cm
    Molar Volume: 254.5±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-011  (Modified Grain method)
    Subcooled liquid VP: 5.62E-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):  1.562
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -12.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4741
   Biowin2 (Non-Linear Model)     :   0.0509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8520  (months      )
   Biowin4 (Primary Survey Model) :   3.1285  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1970
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5676
 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):  7.49E-007 Pa (5.62E-009 mm Hg)
  Log Koa (Koawin est  ): 16.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4 
       Octanol/air (Koa) model:  6.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2060 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  613.7
      Log Koc:  2.788 

 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 = 2.467 (BCF = 292.8)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.73E+010  hours   (3.637E+009 days)
    Half-Life from Model Lake : 9.523E+011  hours   (3.968E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       1.39e-005       1.28         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.27            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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