ChemSpider 2D Image | Ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate | C23H24N4O4

Ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

  • Molecular FormulaC23H24N4O4
  • Average mass420.461 Da
  • Monoisotopic mass420.179749 Da
  • ChemSpider ID4674260

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-carboxylic acid, 7-(3,4-dimethoxyphenyl)-1,7-dihydro-2-methyl-5-phenyl-, ethyl ester [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid, 7-(3,4-dimethoxyphenyl)-3,7-dihydro-2-methyl-5-phenyl-, ethyl ester
[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid, 7-(3,4-dimethoxyphenyl)-4,7-dihydro-2-methyl-5-phenyl-, ethyl ester
7-(3,4-Diméthoxyphényl)-2-méthyl-5-phényl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Ethyl-7-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
7-(3,4-Dimethoxy-phenyl)-2-methyl-5-phenyl-3,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid ethyl ester
7-(3,4-Dimethoxy-phenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid ethyl ester
727407-38-7 [RN]
ethyl 7-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 550.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 286.9±32.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 115.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 6.55
    ACD/KOC (pH 5.5): 60.56
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 86.39
    ACD/KOC (pH 7.4): 799.27
    Polar Surface Area: 85 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 326.7±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-014  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  0.3212
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.2194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.721E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -15.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1135
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0705
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5595
 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):  5.51E-009 Pa (4.13E-011 mm Hg)
  Log Koa (Koawin est  ): 20.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  545 
       Octanol/air (Koa) model:  2.9E+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 = 153.5939 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 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    :  3.087E+005
      Log Koc:  5.489 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.773 (BCF = 593)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.795E+014  hours   (7.477E+012 days)
    Half-Life from Model Lake : 1.958E+015  hours   (8.157E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       1.79e-006       0.914        1000       
   Water     9.98            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  7.66            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


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