ChemSpider 2D Image | Methyl 4-{5-methyl-6-[(2-methylphenyl)carbamoyl]-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzoate | C22H21N5O3

Methyl 4-{5-methyl-6-[(2-methylphenyl)carbamoyl]-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzoate

  • Molecular FormulaC22H21N5O3
  • Average mass403.434 Da
  • Monoisotopic mass403.164429 Da
  • ChemSpider ID4536039

More details:

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

4-{5-Méthyl-6-[(2-méthylphényl)carbamoyl]-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[1,7-dihydro-5-methyl-6-[[(2-methylphenyl)amino]carbonyl][1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-, methyl ester [ACD/Index Name]
Methyl 4-{5-methyl-6-[(2-methylphenyl)carbamoyl]-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzoate [ACD/IUPAC Name]
Methyl-4-{5-methyl-6-[(2-methylphenyl)carbamoyl]-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzoat [German] [ACD/IUPAC Name]
4-(5-Methyl-6-o-tolylcarbamoyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-benzoic acid methyl ester
767318-10-5 [RN]
methyl 4-(5-methyl-6-(o-tolylcarbamoyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate
methyl 4-(5-methyl-6-{[(2-methylphenyl)amino]carbonyl}-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoate
methyl 4-[5-methyl-6-[(2-methylphenyl)carbamoyl]-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate

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

MLS000039657 [DBID]
SMR000037472 [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: 1.671
    Molar Refractivity: 112.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 8.88
    ACD/KOC (pH 5.5): 90.31
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 68.78
    ACD/KOC (pH 7.4): 699.50
    Polar Surface Area: 95 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 300.5±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-015  (Modified Grain method)
    Subcooled liquid VP: 9.83E-013 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):  19.55
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1095.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.824E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -18.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9945
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3188  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2800
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7818
 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):  1.31E-010 Pa (9.83E-013 mm Hg)
  Log Koa (Koawin est  ): 20.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E+004 
       Octanol/air (Koa) model:  2.24E+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 = 169.9573 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  5.642E+004
      Log Koc:  4.751 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.936E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.135  years  
  Kb Half-Life at pH 7:      11.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.260 (BCF = 18.19)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.51E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.237E+017  hours   (5.152E+015 days)
    Half-Life from Model Lake : 1.349E+018  hours   (5.621E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       1.52e-007       0.863        1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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