ChemSpider 2D Image | N-(3-Acetylphenyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide | C15H13ClF3N3O2

N-(3-Acetylphenyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide

  • Molecular FormulaC15H13ClF3N3O2
  • Average mass359.731 Da
  • Monoisotopic mass359.064850 Da
  • ChemSpider ID948426

More details:

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

1H-Pyrazole-1-acetamide, N-(3-acetylphenyl)-4-chloro-5-methyl-3-(trifluoromethyl)- [ACD/Index Name]
N-(3-Acetylphenyl)-2-[4-chlor-5-methyl-3-(trifluormethyl)-1H-pyrazol-1-yl]acetamid [German] [ACD/IUPAC Name]
N-(3-Acetylphenyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide [ACD/IUPAC Name]
N-(3-Acétylphényl)-2-[4-chloro-5-méthyl-3-(trifluorométhyl)-1H-pyrazol-1-yl]acétamide [French] [ACD/IUPAC Name]
351987-61-6 [RN]
N-(3-Acetyl-phenyl)-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetamide
N-(3-acetylphenyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

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

BAS 01058418 [DBID]
ZINC00848504 [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: 522.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.8±30.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 82.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 203.68
    ACD/KOC (pH 5.5): 1564.40
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 203.68
    ACD/KOC (pH 7.4): 1564.39
    Polar Surface Area: 64 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 40.2±7.0 dyne/cm
    Molar Volume: 253.5±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-009  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  7.772
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.888E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -11.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1451
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5331  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0037  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0688
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3330
 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):  2.65E-005 Pa (1.99E-007 mm Hg)
  Log Koa (Koawin est  ): 14.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  150 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1721 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  524.7
      Log Koc:  2.720 

 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 = 1.023 (BCF = 10.54)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.3E+010  hours   (5.418E+008 days)
    Half-Life from Model Lake : 1.419E+011  hours   (5.911E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       1.09e-006       6.09         1000       
   Water     5.28            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.358           3.89e+004    0          
     Persistence Time: 7.29e+003 hr

    Click to predict properties on the Chemicalize site


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