ChemSpider 2D Image | 4-[(4-Chloro-1H-pyrazol-1-yl)methyl]-N-(2-fluorophenyl)benzamide | C17H13ClFN3O

4-[(4-Chloro-1H-pyrazol-1-yl)methyl]-N-(2-fluorophenyl)benzamide

  • Molecular FormulaC17H13ClFN3O
  • Average mass329.756 Da
  • Monoisotopic mass329.073120 Da
  • ChemSpider ID617591

More details:

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

4-[(4-Chlor-1H-pyrazol-1-yl)methyl]-N-(2-fluorphenyl)benzamid [German] [ACD/IUPAC Name]
4-[(4-Chloro-1H-pyrazol-1-yl)methyl]-N-(2-fluorophenyl)benzamide [ACD/IUPAC Name]
4-[(4-Chloro-1H-pyrazol-1-yl)méthyl]-N-(2-fluorophényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-(2-fluorophenyl)- [ACD/Index Name]
{4-[(4-chloropyrazolyl)methyl]phenyl}-N-(2-fluorophenyl)carboxamide
4-(4-Chloro-pyrazol-1-ylmethyl)-N-(2-fluoro-phenyl)-benzamide
4-[(4-chloropyrazol-1-yl)methyl]-N-(2-fluorophenyl)benzamide
489451-21-0 [RN]
AC1LE8T4
AGN-PC-0JV8RI
More...

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

AK-968/15360538 [DBID]
ZINC00096558 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 427.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 212.2±28.7 °C
    Index of Refraction: 1.626
    Molar Refractivity: 88.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 422.22
    ACD/KOC (pH 5.5): 2636.13
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 422.22
    ACD/KOC (pH 7.4): 2636.11
    Polar Surface Area: 47 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 46.7±7.0 dyne/cm
    Molar Volume: 250.4±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-010  (Modified Grain method)
    Subcooled liquid VP: 6.05E-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):  12.4
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.547E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -10.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1917
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8027  (months      )
   Biowin4 (Primary Survey Model) :   3.4255  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0922
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0957
 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):  8.07E-006 Pa (6.05E-008 mm Hg)
  Log Koa (Koawin est  ): 13.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.372 
       Octanol/air (Koa) model:  9.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8663 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3900
      Log Koc:  3.591 

 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 = 1.843 (BCF = 69.6)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.506E+008  hours   (3.544E+007 days)
    Half-Life from Model Lake : 9.279E+009  hours   (3.866E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.000128        7.36         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement