ChemSpider 2D Image | 8-(4-Fluorophenyl)-4,7-dimethyl-N-(2-methylphenyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide | C21H18FN5O

8-(4-Fluorophenyl)-4,7-dimethyl-N-(2-methylphenyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide

  • Molecular FormulaC21H18FN5O
  • Average mass375.399 Da
  • Monoisotopic mass375.149536 Da
  • ChemSpider ID5667249

More details:

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

8-(4-Fluorophenyl)-4,7-dimethyl-N-(2-methylphenyl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide [ACD/IUPAC Name]
8-(4-Fluorophényl)-4,7-diméthyl-N-(2-méthylphényl)pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide [French] [ACD/IUPAC Name]
8-(4-Fluorphenyl)-4,7-dimethyl-N-(2-methylphenyl)pyrazolo[5,1-c][1,2,4]triazin-3-carboxamid [German] [ACD/IUPAC Name]
Pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide, 8-(4-fluorophenyl)-4,7-dimethyl-N-(2-methylphenyl)- [ACD/Index Name]
[8-(4-fluorophenyl)-4,7-dimethylpyrazolo[5,1-c]1,2,4-triazin-3-yl]-N-(2-methylphenyl)carboxamide
8-(4-Fluoro-phenyl)-4,7-dimethyl-pyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid o-tolylamide
879615-13-1 [RN]

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

ZINC04736703 [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: 1.666
    Molar Refractivity: 105.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 639.12
    ACD/KOC (pH 5.5): 3546.79
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 638.53
    ACD/KOC (pH 7.4): 3543.47
    Polar Surface Area: 72 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 283.6±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-013  (Modified Grain method)
    Subcooled liquid VP: 2.49E-010 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):  1.367
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.230E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -14.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1330
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6839  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0706
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6105
 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):  3.32E-008 Pa (2.49E-010 mm Hg)
  Log Koa (Koawin est  ): 18.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.4 
       Octanol/air (Koa) model:  7.41E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4774 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.827E+004
      Log Koc:  4.834 

 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 = 2.457 (BCF = 286.6)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.112E+013  hours   (4.634E+011 days)
    Half-Life from Model Lake : 1.213E+014  hours   (5.055E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       1.02e-006       3.15         1000       
   Water     3.95            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.21            3.89e+004    0          
     Persistence Time: 8.2e+003 hr

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