ChemSpider 2D Image | 6-Benzyl-2-[(3,4-dimethoxybenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one | C22H23N5O3

6-Benzyl-2-[(3,4-dimethoxybenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one

  • Molecular FormulaC22H23N5O3
  • Average mass405.450 Da
  • Monoisotopic mass405.180084 Da
  • ChemSpider ID1441150

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidin-7(1H)-one, 2-[[(3,4-dimethoxyphenyl)methyl]amino]-5-methyl-6-(phenylmethyl)- [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, 2-[[(3,4-dimethoxyphenyl)methyl]amino]-5-methyl-6-(phenylmethyl)-
6-Benzyl-2-[(3,4-dimethoxybenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-on [German] [ACD/IUPAC Name]
6-Benzyl-2-[(3,4-dimethoxybenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [ACD/IUPAC Name]
6-Benzyl-2-[(3,4-diméthoxybenzyl)amino]-5-méthyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [French] [ACD/IUPAC Name]
6-Benzyl-2-(3,4-dimethoxy-benzylamino)-5-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
6-benzyl-2-[(3,4-dimethoxybenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
6-benzyl-2-[(3,4-dimethoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
6-benzyl-2-{[(3,4-dimethoxyphenyl)methyl]amino}-5-methyl-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
6-benzyl-2-{[(3,4-dimethoxyphenyl)methyl]amino}-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
More...

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

BAS 09867421 [DBID]
ZINC02226874 [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: 556.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.5±32.9 °C
    Index of Refraction: 1.650
    Molar Refractivity: 113.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 4.28
    ACD/KOC (pH 5.5): 61.46
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.42
    ACD/KOC (pH 7.4): 307.22
    Polar Surface Area: 88 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 48.9±7.0 dyne/cm
    Molar Volume: 309.8±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-015  (Modified Grain method)
    Subcooled liquid VP: 2.66E-012 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):  49.92
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  338.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.740E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -19.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0011
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1341  (months      )
   Biowin4 (Primary Survey Model) :   3.3534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5210
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2790
 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):  3.55E-010 Pa (2.66E-012 mm Hg)
  Log Koa (Koawin est  ): 21.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E+003 
       Octanol/air (Koa) model:  4.49E+008 
   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 = 217.5815 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 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    :  6.078E+005
      Log Koc:  5.784 

 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 = 0.881 (BCF = 7.611)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.86E+017  hours   (3.275E+016 days)
    Half-Life from Model Lake : 8.574E+018  hours   (3.573E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       7.27e-009       0.896        1000       
   Water     22.1            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.94e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement