ChemSpider 2D Image | 5-[(2-Fluorobenzyl)carbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid | C13H12FN3O3

5-[(2-Fluorobenzyl)carbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid

  • Molecular FormulaC13H12FN3O3
  • Average mass277.251 Da
  • Monoisotopic mass277.086273 Da
  • ChemSpider ID21266804

More details:

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

1H-Pyrazole-4-carboxylic acid, 5-[[[(2-fluorophenyl)methyl]amino]carbonyl]-1-methyl- [ACD/Index Name]
5-[(2-Fluorbenzyl)carbamoyl]-1-methyl-1H-pyrazol-4-carbonsäure [German] [ACD/IUPAC Name]
5-[(2-Fluorobenzyl)carbamoyl]-1-methyl-1H-pyrazole-4-carboxylic acid [ACD/IUPAC Name]
Acide 5-[(2-fluorobenzyl)carbamoyl]-1-méthyl-1H-pyrazole-4-carboxylique [French] [ACD/IUPAC Name]
5-{[(2-fluorobenzyl)amino]carbonyl}-1-methyl-1H-pyrazole-4-carboxylic acid
5-{[(2-FLUOROPHENYL)METHYL]CARBAMOYL}-1-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
5-{[(2-FLUOROPHENYL)METHYL]CARBAMOYL}-1-METHYLPYRAZOLE-4-CARBOXYLIC ACID
5-{N-[(2-fluorophenyl)methyl]carbamoyl}-1-methylpyrazole-4-carboxylic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 546.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 284.6±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 69.7±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): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.06
ACD/LogD (pH 7.4): -1.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 199.0±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  199.4
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3876.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.470E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -14.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1926
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2132  (months      )
   Biowin4 (Primary Survey Model) :   3.6744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3941
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0303
 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):  1.35E-005 Pa (1.01E-007 mm Hg)
  Log Koa (Koawin est  ): 16.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  7.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.889 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9139 E-12 cm3/molecule-sec
      Half-Life =     0.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.24
      Log Koc:  1.636 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.221E+012  hours   (3.009E+011 days)
    Half-Life from Model Lake : 7.878E+013  hours   (3.282E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       1.1e-008        11.7         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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