ChemSpider 2D Image | 1-[(2-Chlorophenoxy)methyl]-N-(2-fluorophenyl)-1H-pyrazole-3-carboxamide | C17H13ClFN3O2

1-[(2-Chlorophenoxy)methyl]-N-(2-fluorophenyl)-1H-pyrazole-3-carboxamide

  • Molecular FormulaC17H13ClFN3O2
  • Average mass345.755 Da
  • Monoisotopic mass345.068024 Da
  • ChemSpider ID3961655

More details:






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

1-[(2-Chlorophenoxy)methyl]-N-(2-fluorophenyl)-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
1-[(2-Chlorophénoxy)méthyl]-N-(2-fluorophényl)-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
1-[(2-Chlorphenoxy)methyl]-N-(2-fluorphenyl)-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
1H-Pyrazole-3-carboxamide, 1-[(2-chlorophenoxy)methyl]-N-(2-fluorophenyl)- [ACD/Index Name]
{1-[(2-chlorophenoxy)methyl]pyrazol-3-yl}-N-(2-fluorophenyl)carboxamide
1-(2-Chloro-phenoxymethyl)-1H-pyrazole-3-carboxylic acid (2-fluoro-phenyl)-amide
1-(2-CHLOROPHENOXYMETHYL)-N-(2-FLUOROPHENYL)PYRAZOLE-3-CARBOXAMIDE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 431.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.6±27.3 °C
Index of Refraction: 1.618
Molar Refractivity: 90.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 142.13
ACD/KOC (pH 5.5): 1209.17
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.97
ACD/KOC (pH 7.4): 1207.88
Polar Surface Area: 56 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 47.3±7.0 dyne/cm
Molar Volume: 256.9±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-010  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  2.387
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.908E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -11.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0674
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7092  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4796  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1605
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8844
 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):  4E-006 Pa (3E-008 mm Hg)
  Log Koa (Koawin est  ): 15.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  964 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9843 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1670
      Log Koc:  3.223 

 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 = 2.401 (BCF = 252)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.63E+010  hours   (6.791E+008 days)
    Half-Life from Model Lake : 1.778E+011  hours   (7.408E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       4.72e-006       5.24         1000       
   Water     4.02            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.87            3.89e+004    0          
     Persistence Time: 8.14e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement