ChemSpider 2D Image | N-(2,4-Difluorophenyl)-1-methyl-1H-pyrazole-5-carboxamide | C11H9F2N3O

N-(2,4-Difluorophenyl)-1-methyl-1H-pyrazole-5-carboxamide

  • Molecular FormulaC11H9F2N3O
  • Average mass237.206 Da
  • Monoisotopic mass237.071365 Da
  • ChemSpider ID1242487

More details:

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

~{n}-[2,4-Bis(Fluoranyl)phenyl]-2-Methyl-Pyrazole-3-Carboxamide
1H-Pyrazole-5-carboxamide, N-(2,4-difluorophenyl)-1-methyl- [ACD/Index Name]
N-(2,4-Difluorophenyl)-1-methyl-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-(2,4-Difluorophényl)-1-méthyl-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
N-(2,4-Difluorphenyl)-1-methyl-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
2-Methyl-2H-pyrazole-3-carboxylic acid (2,4-difluoro-phenyl)-amide
5S9
955964-96-2 [RN]
N-(2,4-difluorophenyl)(1-methylpyrazol-5-yl)carboxamide
N-(2,4-DIFLUOROPHENYL)-2-METHYLPYRAZOLE-3-CARBOXAMIDE

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

A3694/0156750 [DBID]
ZINC01429182 [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: 259.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 110.7±25.9 °C
Index of Refraction: 1.584
Molar Refractivity: 58.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.51
ACD/KOC (pH 5.5): 118.05
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.51
ACD/KOC (pH 7.4): 118.04
Polar Surface Area: 47 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 40.4±7.0 dyne/cm
Molar Volume: 175.1±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-006  (Modified Grain method)
    Subcooled liquid VP: 2.41E-005 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):  818.7
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1918.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.117E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -9.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7752
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8069  (months      )
   Biowin4 (Primary Survey Model) :   3.7379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2093
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2885
 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):  0.00321 Pa (2.41E-005 mm Hg)
  Log Koa (Koawin est  ): 10.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000934 
       Octanol/air (Koa) model:  0.0152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0326 
       Mackay model           :  0.0695 
       Octanol/air (Koa) model:  0.549 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5537 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0511 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.47
      Log Koc:  1.975 

 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 = 0.681 (BCF = 4.792)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.711E+007  hours   (1.546E+006 days)
    Half-Life from Model Lake : 4.048E+008  hours   (1.687E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.000203        7.43         1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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