ChemSpider 2D Image | ethyl 7-(4-(4-methylbenzyloxy)phenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate | C28H26N4O3

ethyl 7-(4-(4-methylbenzyloxy)phenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

  • Molecular FormulaC28H26N4O3
  • Average mass466.531 Da
  • Monoisotopic mass466.200500 Da
  • ChemSpider ID4787003

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-carboxylic acid, 1,7-dihydro-7-[4-[(4-methylphenyl)methoxy]phenyl]-5-phenyl-, ethyl ester [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid, 4,7-dihydro-7-[4-[(4-methylphenyl)methoxy]phenyl]-5-phenyl-, ethyl ester
7-{4-[(4-Méthylbenzyl)oxy]phényl}-5-phényl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate d'éthyle [French] [ACD/IUPAC Name]
ethyl 7-(4-(4-methylbenzyloxy)phenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
Ethyl 7-{4-[(4-methylbenzyl)oxy]phenyl}-5-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Ethyl-7-{4-[(4-methylbenzyl)oxy]phenyl}-5-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
ethyl 7-{4-[(4-methylbenzyl)oxy]phenyl}-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 622.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 330.2±34.3 °C
Index of Refraction: 1.644
Molar Refractivity: 135.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 892.25
ACD/KOC (pH 5.5): 3061.80
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3343.22
ACD/KOC (pH 7.4): 11472.46
Polar Surface Area: 76 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 373.7±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-015  (Modified Grain method)
    Subcooled liquid VP: 9.85E-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):  0.008081
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14839 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.900E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -15.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0143
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1974  (months      )
   Biowin4 (Primary Survey Model) :   3.4171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3647
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1966
 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 (9.85E-013 mm Hg)
  Log Koa (Koawin est  ): 21.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+004 
       Octanol/air (Koa) model:  8.67E+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 = 157.0960 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.817 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    :  1.709E+007
      Log Koc:  7.233 

 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 = 3.953 (BCF = 8981)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.666E+014  hours   (6.942E+012 days)
    Half-Life from Model Lake : 1.818E+015  hours   (7.573E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       3.81e-005       0.902        1000       
   Water     2.3             1.44e+003    1000       
   Soil      49.7            2.88e+003    1000       
   Sediment  48              1.3e+004     0          
     Persistence Time: 5.28e+003 hr


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