ChemSpider 2D Image | 6-Benzyl-2-[(2-fluorobenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one | C20H18FN5O

6-Benzyl-2-[(2-fluorobenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one

  • Molecular FormulaC20H18FN5O
  • Average mass363.388 Da
  • Monoisotopic mass363.149536 Da
  • ChemSpider ID1430768

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

[1,2,4]Triazolo[1,5-a]pyrimidin-7(1H)-one, 2-[[(2-fluorophenyl)methyl]amino]-5-methyl-6-(phenylmethyl)- [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, 2-[[(2-fluorophenyl)methyl]amino]-5-methyl-6-(phenylmethyl)-
6-Benzyl-2-[(2-fluorbenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-on [German] [ACD/IUPAC Name]
6-Benzyl-2-[(2-fluorobenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [ACD/IUPAC Name]
6-Benzyl-2-[(2-fluorobenzyl)amino]-5-méthyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [French] [ACD/IUPAC Name]
6-Benzyl-2-(2-fluoro-benzylamino)-5-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
6-benzyl-2-[(2-fluorobenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
6-benzyl-2-[(2-fluorophenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
6-benzyl-2-{[(2-fluorophenyl)methyl]amino}-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
6-benzyl-2-{[(2-fluorophenyl)methyl]amino}-5-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02206016 [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: 507.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 260.5±32.9 °C
    Index of Refraction: 1.675
    Molar Refractivity: 101.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 22.19
    ACD/KOC (pH 5.5): 251.83
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.68
    ACD/KOC (pH 7.4): 575.24
    Polar Surface Area: 69 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 269.3±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-013  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  30.38
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1188.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.219E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -16.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0527
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9363  (months      )
   Biowin4 (Primary Survey Model) :   3.2733  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7616
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0133
 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):  7.32E-009 Pa (5.49E-011 mm Hg)
  Log Koa (Koawin est  ): 19.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  410 
       Octanol/air (Koa) model:  4.89E+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 = 172.6769 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  1.943E+006
      Log Koc:  6.288 

 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 = 1.309 (BCF = 20.37)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.228E+015  hours   (9.282E+013 days)
    Half-Life from Model Lake :  2.43E+016  hours   (1.013E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       8.13e-008       1.06         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

    Click to predict properties on the Chemicalize site


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