ChemSpider 2D Image | 7-(2-Ethoxyphenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide | C25H29N5O4

7-(2-Ethoxyphenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

  • Molecular FormulaC25H29N5O4
  • Average mass463.529 Da
  • Monoisotopic mass463.221954 Da
  • ChemSpider ID4467539

More details:






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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-carboxamide, 7-(2-ethoxyphenyl)-1,7-dihydro-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl- [ACD/Index Name]
7-(2-Ethoxyphenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-carboxamid [German] [ACD/IUPAC Name]
7-(2-Ethoxyphenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [ACD/IUPAC Name]
7-(2-Éthoxyphényl)-2-(3-hydroxypropyl)-N-(4-méthoxyphényl)-5-méthyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [French] [ACD/IUPAC Name]
537699-80-2 [RN]
7-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
7-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
7-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

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

MLS000114367 [DBID]
SMR000091767 [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: 1.638
    Molar Refractivity: 127.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.41
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 16.17
    ACD/KOC (pH 7.4): 212.06
    Polar Surface Area: 108 Å2
    Polarizability: 50.6±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 355.1±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) =  4.05
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  746.36  (Adapted Stein & Brown method)
        Melting Pt (deg C):  327.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.1E-021  (Modified Grain method)
        Subcooled liquid VP: 2.92E-018 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):  0.4216
           log Kow used: 4.05 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  127.79 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.31E-025  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.591E-021 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.05  (KowWin est)
      Log Kaw used:  -22.663  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  26.713
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1596
       Biowin2 (Non-Linear Model)     :   0.9913
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1643  (months      )
       Biowin4 (Primary Survey Model) :   3.6681  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1068
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1081
     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):  3.89E-016 Pa (2.92E-018 mm Hg)
      Log Koa (Koawin est  ): 26.713
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.71E+009 
           Octanol/air (Koa) model:  1.27E+014 
       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 = 181.0448 E-12 cm3/molecule-sec
          Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.709 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    :  4.536E+004
          Log Koc:  4.657 
    
     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 = 1.772 (BCF = 59.16)
           log Kow used: 4.05 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.31E-025 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.374E+021  hours   (9.891E+019 days)
        Half-Life from Model Lake :  2.59E+022  hours   (1.079E+021 days)
    
     Removal In Wastewater Treatment:
        Total removal:              32.40  percent
        Total biodegradation:        0.34  percent
        Total sludge adsorption:    32.06  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       2.05e-006       1.03         1000       
       Water     8.43            1.44e+003    1000       
       Soil      88.7            2.88e+003    1000       
       Sediment  2.85            1.3e+004     0          
         Persistence Time: 2.94e+003 hr
    
    
    
    
                        

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