ChemSpider 2D Image | 6-Benzyl-2-[(4-isopropylbenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one | C23H25N5O

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

  • Molecular FormulaC23H25N5O
  • Average mass387.478 Da
  • Monoisotopic mass387.205902 Da
  • ChemSpider ID1446609

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidin-7(1H)-one, 5-methyl-2-[[[4-(1-methylethyl)phenyl]methyl]amino]-6-(phenylmethyl)- [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one, 5-methyl-2-[[[4-(1-methylethyl)phenyl]methyl]amino]-6-(phenylmethyl)-
6-Benzyl-2-[(4-isopropylbenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-on [German] [ACD/IUPAC Name]
6-Benzyl-2-[(4-isopropylbenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [ACD/IUPAC Name]
6-Benzyl-2-[(4-isopropylbenzyl)amino]-5-méthyl[1,2,4]triazolo[1,5-a]pyrimidin-7(1H)-one [French] [ACD/IUPAC Name]
6-Benzyl-2-[(4-isopropylbenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
6-Benzyl-2-(4-isopropyl-benzylamino)-5-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
6-benzyl-2-{[(4-isopropylphenyl)methyl]amino}-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
6-benzyl-5-methyl-2-({[4-(propan-2-yl)phenyl]methyl}amino)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
6-benzyl-5-methyl-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
More...

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

ZINC02237537 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 532.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.6±32.9 °C
    Index of Refraction: 1.655
    Molar Refractivity: 114.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 25.25
    ACD/KOC (pH 5.5): 184.95
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 215.46
    ACD/KOC (pH 7.4): 1578.08
    Polar Surface Area: 69 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 47.1±7.0 dyne/cm
    Molar Volume: 312.9±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-014  (Modified Grain method)
    Subcooled liquid VP: 8.7E-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):  1.831
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.149E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -16.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8005
   Biowin2 (Non-Linear Model)     :   0.6129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2152  (months      )
   Biowin4 (Primary Survey Model) :   3.1565  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8596
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2538
 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):  1.16E-009 Pa (8.7E-012 mm Hg)
  Log Koa (Koawin est  ): 20.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E+003 
       Octanol/air (Koa) model:  5.21E+007 
   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 = 177.8062 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.722 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    :  5.803E+006
      Log Koc:  6.764 

 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 = 2.276 (BCF = 188.8)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.38E+015  hours   (5.751E+013 days)
    Half-Life from Model Lake : 1.506E+016  hours   (6.274E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       7.85e-007       1.04         1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement