ChemSpider 2D Image | 2-(4-Fluorophenyl)-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]acetamide | C19H18FN3O

2-(4-Fluorophenyl)-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]acetamide

  • Molecular FormulaC19H18FN3O
  • Average mass323.364 Da
  • Monoisotopic mass323.143402 Da
  • ChemSpider ID494604

More details:






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

2-(4-Fluorophenyl)-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]acetamide [ACD/IUPAC Name]
2-(4-Fluorophényl)-N-[1-(2-méthylbenzyl)-1H-pyrazol-4-yl]acétamide [French] [ACD/IUPAC Name]
2-(4-Fluorphenyl)-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]acetamid [German] [ACD/IUPAC Name]
Benzeneacetamide, 4-fluoro-N-[1-[(2-methylphenyl)methyl]-1H-pyrazol-4-yl]- [ACD/Index Name]
2-(4-Fluoro-phenyl)-N-[1-(2-methyl-benzyl)-1H-pyrazol-4-yl]-acetamide
2-(4-fluorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]acetamide
2-(4-FLUOROPHENYL)-N-{1-[(2-METHYLPHENYL)METHYL]-1H-PYRAZOL-4-YL}ACETAMIDE
2-(4-FLUOROPHENYL)-N-{1-[(2-METHYLPHENYL)METHYL]PYRAZOL-4-YL}ACETAMIDE
959020-42-9 [RN]
Acetamide, 2-(4-fluorophenyl)-N-[1-(2-methylbenzyl)-4-pyrazolyl]-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 572.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.3±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 93.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 123.22
ACD/KOC (pH 5.5): 1091.68
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 123.25
ACD/KOC (pH 7.4): 1091.96
Polar Surface Area: 47 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 272.4±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-010  (Modified Grain method)
    Subcooled liquid VP: 4.66E-008 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):  4.381
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.138E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -10.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1031
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8737  (months      )
   Biowin4 (Primary Survey Model) :   3.4630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0936
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1870
 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):  6.21E-006 Pa (4.66E-008 mm Hg)
  Log Koa (Koawin est  ): 14.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  60.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.7705 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.725E+004
      Log Koc:  4.237 

 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 = 2.284 (BCF = 192.5)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.391E+009  hours   (5.795E+007 days)
    Half-Life from Model Lake : 1.517E+010  hours   (6.322E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       9.64e-005       1.27         1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.93            1.3e+004     0          
     Persistence Time: 2.9e+003 hr




                    

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