ChemSpider 2D Image | 2-(4-Chlorophenyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide | C15H18ClN3O

2-(4-Chlorophenyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

  • Molecular FormulaC15H18ClN3O
  • Average mass291.776 Da
  • Monoisotopic mass291.113831 Da
  • ChemSpider ID13042362

More details:

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

2-(4-Chlorophenyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide [ACD/IUPAC Name]
2-(4-Chlorophényl)-N-[(1,3,5-triméthyl-1H-pyrazol-4-yl)méthyl]acétamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamid [German] [ACD/IUPAC Name]
Benzeneacetamide, 4-chloro-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]- [ACD/Index Name]
1005914-25-9 [RN]
2-(4-Chloro-phenyl)-N-(1,3,5-trimethyl-1H-pyrazol-4-ylmethyl)-acetamide
2-(4-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
MFCD04226859

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 516.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.4±30.1 °C
    Index of Refraction: 1.591
    Molar Refractivity: 81.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 213.39
    ACD/KOC (pH 5.5): 1616.44
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 213.85
    ACD/KOC (pH 7.4): 1619.94
    Polar Surface Area: 47 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 40.7±7.0 dyne/cm
    Molar Volume: 241.3±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.54E-009  (Modified Grain method)
    Subcooled liquid VP: 4.56E-007 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):  32.65
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -10.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8004
   Biowin2 (Non-Linear Model)     :   0.7812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0690  (months      )
   Biowin4 (Primary Survey Model) :   3.2613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0183
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4680
 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):  6.08E-005 Pa (4.56E-007 mm Hg)
  Log Koa (Koawin est  ): 13.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0493 
       Octanol/air (Koa) model:  3.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.641 
       Mackay model           :  0.798 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1090 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.719 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5728
      Log Koc:  3.758 

 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 = 1.665 (BCF = 46.24)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.74E+008  hours   (1.975E+007 days)
    Half-Life from Model Lake : 5.171E+009  hours   (2.154E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       3.68e-005       5.34         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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