ChemSpider 2D Image | N-[2-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]-4-fluorobenzamide | C14H14FN3O2

N-[2-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]-4-fluorobenzamide

  • Molecular FormulaC14H14FN3O2
  • Average mass275.278 Da
  • Monoisotopic mass275.106995 Da
  • ChemSpider ID651394

More details:

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

Benzamide, N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]-4-fluoro- [ACD/Index Name]
N-[2-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]-4-fluorbenzamid [German] [ACD/IUPAC Name]
N-[2-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]-4-fluorobenzamide [ACD/IUPAC Name]
N-[2-(3,5-Diméthyl-1H-pyrazol-1-yl)-2-oxoéthyl]-4-fluorobenzamide [French] [ACD/IUPAC Name]
374606-00-5 [RN]
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]-4-fluorobenzamide (non-preferred name)
N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4-fluorobenzamide

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

BIM-0001090.P001 [DBID]
CBMicro_001258 [DBID]
EU-0072184 [DBID]
ZINC00186782 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.590
    Molar Refractivity: 73.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 16.86
    ACD/KOC (pH 5.5): 262.96
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.86
    ACD/KOC (pH 7.4): 262.96
    Polar Surface Area: 64 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 216.9±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-008  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  299.3
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.118E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -9.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1260
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9800  (months      )
   Biowin4 (Primary Survey Model) :   3.5324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2106
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9265
 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):  0.000109 Pa (8.2E-007 mm Hg)
  Log Koa (Koawin est  ): 11.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0274 
       Octanol/air (Koa) model:  0.222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.498 
       Mackay model           :  0.687 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.6440 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  147.6
      Log Koc:  2.169 

 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 = 0.883 (BCF = 7.636)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.123E+008  hours   (1.301E+007 days)
    Half-Life from Model Lake : 3.407E+009  hours   (1.42E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       5.09e-005       1.23         1000       
   Water     21.9            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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