ChemSpider 2D Image | 2-[4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(3,4-dimethylphenyl)acetamide | C15H15ClF3N3O

2-[4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(3,4-dimethylphenyl)acetamide

  • Molecular FormulaC15H15ClF3N3O
  • Average mass345.747 Da
  • Monoisotopic mass345.085571 Da
  • ChemSpider ID648921

More details:

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

1H-Pyrazole-1-acetamide, 4-chloro-N-(3,4-dimethylphenyl)-5-methyl-3-(trifluoromethyl)- [ACD/Index Name]
2-[4-Chlor-5-methyl-3-(trifluormethyl)-1H-pyrazol-1-yl]-N-(3,4-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(3,4-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-[4-Chloro-5-méthyl-3-(trifluorométhyl)-1H-pyrazol-1-yl]-N-(3,4-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-N-(3,4-dimethyl-phenyl)-acetamide
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethylphenyl)acetamide
351986-63-5 [RN]
AC1LEUUI
AGN-PC-0JVRHZ
AKOS003235668
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12870394 [DBID]
ZINC00181505 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 471.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 239.1±28.7 °C
    Index of Refraction: 1.553
    Molar Refractivity: 81.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 875.86
    ACD/KOC (pH 5.5): 4444.17
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 875.89
    ACD/KOC (pH 7.4): 4444.32
    Polar Surface Area: 47 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 35.9±7.0 dyne/cm
    Molar Volume: 255.3±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 7.27E-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):  0.5856
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -8.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2543
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4368  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9090  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0669
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5097
 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):  9.69E-005 Pa (7.27E-007 mm Hg)
  Log Koa (Koawin est  ): 13.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0309 
       Octanol/air (Koa) model:  5.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.528 
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8441 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.62 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5032
      Log Koc:  3.702 

 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 = 2.952 (BCF = 894.8)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.907E+007  hours   (7.944E+005 days)
    Half-Life from Model Lake :  2.08E+008  hours   (8.666E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.000218        3.34         1000       
   Water     3.31            4.32e+003    1000       
   Soil      87.8            8.64e+003    1000       
   Sediment  8.9             3.89e+004    0          
     Persistence Time: 8.88e+003 hr

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