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Search term: MF = 'C_{20}H_{17}N_{5}O'
ChemSpider 2D Image | 4,7-Dimethyl-N,8-diphenylpyrazolo[5,1-c][1,2,4]triazine-3-carboxamide | C20H17N5O

4,7-Dimethyl-N,8-diphenylpyrazolo[5,1-c][1,2,4]triazine-3-carboxamide

  • Molecular FormulaC20H17N5O
  • Average mass343.382 Da
  • Monoisotopic mass343.143311 Da
  • ChemSpider ID4965223

More details:

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

4,7-Dimethyl-N,8-diphenylpyrazolo[5,1-c][1,2,4]triazin-3-carboxamid [German] [ACD/IUPAC Name]
4,7-Dimethyl-N,8-diphenylpyrazolo[5,1-c][1,2,4]triazine-3-carboxamide [ACD/IUPAC Name]
4,7-Diméthyl-N,8-diphénylpyrazolo[5,1-c][1,2,4]triazine-3-carboxamide [French] [ACD/IUPAC Name]
Pyrazolo[5,1-c][1,2,4]triazine-3-carboxamide, 4,7-dimethyl-N,8-diphenyl- [ACD/Index Name]
4,7-Dimethyl-8-phenyl-pyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid phenylamide
886188-15-4 [RN]

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

ZINC05424714 [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: 1.687
    Molar Refractivity: 101.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 413.81
    ACD/KOC (pH 5.5): 2598.41
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 413.35
    ACD/KOC (pH 7.4): 2595.55
    Polar Surface Area: 72 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 265.6±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-012  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  3.073
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.514E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -14.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1597
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0177
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9933
 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):  5.65E-008 Pa (4.24E-010 mm Hg)
  Log Koa (Koawin est  ): 18.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.1 
       Octanol/air (Koa) model:  6.3E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.6336 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.342 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    :  2.55E+004
      Log Koc:  4.406 

 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 = 2.315 (BCF = 206.7)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.94E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.366E+013  hours   (5.693E+011 days)
    Half-Life from Model Lake : 1.491E+014  hours   (6.211E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       1.99e-006       2.68         1000       
   Water     11              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.16            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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