ChemSpider 2D Image | N-(2,4-Dimethylphenyl)-7-ethyl-4-methyl-8-phenylpyrazolo[5,1-c][1,2,4]triazine-3-carboxamide | C23H23N5O

N-(2,4-Dimethylphenyl)-7-ethyl-4-methyl-8-phenylpyrazolo[5,1-c][1,2,4]triazine-3-carboxamide

  • Molecular FormulaC23H23N5O
  • Average mass385.462 Da
  • Monoisotopic mass385.190247 Da
  • ChemSpider ID11754659

More details:

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

N-(2,4-Dimethylphenyl)-7-ethyl-4-methyl-8-phenylpyrazolo[5,1-c][1,2,4]triazin-3-carboxamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-7-ethyl-4-methyl-8-phenylpyrazolo[5,1-c][1,2,4]triazine-3-carboxamide [ACD/IUPAC Name]
N-(2,4-Diméthylphényl)-7-éthyl-4-méthyl-8-phénylpyrazolo[5,1-c][1,2,4]triazine-3-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide, N-(2,4-dimethylphenyl)-7-ethyl-4-methyl-8-phenyl- [ACD/Index Name]
7-Ethyl-4-methyl-8-phenyl-pyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid (2,4-dimethyl-phenyl)-amide
925010-62-4 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.656
    Molar Refractivity: 114.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1745.22
    ACD/KOC (pH 5.5): 7279.52
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1743.93
    ACD/KOC (pH 7.4): 7274.14
    Polar Surface Area: 72 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 312.0±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-013  (Modified Grain method)
    Subcooled liquid VP: 5.27E-011 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):  0.2282
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.978E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -14.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1210
   Biowin2 (Non-Linear Model)     :   0.9871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0157  (months      )
   Biowin4 (Primary Survey Model) :   3.2278  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1732
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5937
 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):  7.03E-009 Pa (5.27E-011 mm Hg)
  Log Koa (Koawin est  ): 19.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  427 
       Octanol/air (Koa) model:  4.08E+006 
   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 = 100.9342 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.272 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    :  1.319E+005
      Log Koc:  5.120 

 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 = 3.103 (BCF = 1266)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.98E+012  hours   (3.742E+011 days)
    Half-Life from Model Lake : 9.797E+013  hours   (4.082E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       1.55e-005       2.54         1000       
   Water     6.38            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

    Click to predict properties on the Chemicalize site


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