ChemSpider 2D Image | N-(4-Acetamidophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide | C14H13F3N4O2

N-(4-Acetamidophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

  • Molecular FormulaC14H13F3N4O2
  • Average mass326.274 Da
  • Monoisotopic mass326.099060 Da
  • ChemSpider ID4458641

More details:

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

1H-Pyrazole-5-carboxamide, N-[4-(acetylamino)phenyl]-1-methyl-3-(trifluoromethyl)- [ACD/Index Name]
N-(4-Acetamidophenyl)-1-methyl-3-(trifluormethyl)-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-1-méthyl-3-(trifluorométhyl)-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
2-Methyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid (4-acetylamino-phenyl)-amide
N-(4-{[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbonylamino}phenyl)acetamide
N-(4-ACETAMIDOPHENYL)-2-METHYL-5-(TRIFLUOROMETHYL)PYRAZOLE-3-CARBOXAMIDE
N-[4-(acetylamino)phenyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

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

A3856/0163754 [DBID]
ZINC04727276 [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: 434.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.6±28.7 °C
Index of Refraction: 1.572
Molar Refractivity: 76.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.39
ACD/KOC (pH 5.5): 100.38
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.39
ACD/KOC (pH 7.4): 100.38
Polar Surface Area: 76 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 232.8±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-010  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  160.2
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.913E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -10.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4921
   Biowin2 (Non-Linear Model)     :   0.1288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8568  (months      )
   Biowin4 (Primary Survey Model) :   3.5135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0888
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9360
 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):  2.16E-006 Pa (1.62E-008 mm Hg)
  Log Koa (Koawin est  ): 12.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39 
       Octanol/air (Koa) model:  2.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0296 E-12 cm3/molecule-sec
      Half-Life =     1.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  347
      Log Koc:  2.540 

 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 = 0.859 (BCF = 7.234)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.75E+009  hours   (1.563E+008 days)
    Half-Life from Model Lake : 4.091E+010  hours   (1.705E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.000158        28.4         1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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