ChemSpider 2D Image | 7-(4-Ethoxy-3-methoxyphenyl)-N-(4-fluorophenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide | C22H22FN5O3

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

  • Molecular FormulaC22H22FN5O3
  • Average mass423.440 Da
  • Monoisotopic mass423.170654 Da
  • ChemSpider ID4799134

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-carboxamide, 7-(4-ethoxy-3-methoxyphenyl)-N-(4-fluorophenyl)-1,7-dihydro-5-methyl- [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide, 7-(4-ethoxy-3-methoxyphenyl)-N-(4-fluorophenyl)-4,7-dihydro-5-methyl-
7-(4-Ethoxy-3-methoxyphenyl)-N-(4-fluorophenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [ACD/IUPAC Name]
7-(4-Éthoxy-3-méthoxyphényl)-N-(4-fluorophényl)-5-méthyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [French] [ACD/IUPAC Name]
7-(4-Ethoxy-3-methoxyphenyl)-N-(4-fluorphenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-carboxamid [German] [ACD/IUPAC Name]
(7S)-7-(4-ethoxy-3-methoxyphenyl)-N-(4-fluorophenyl)-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
[7-(4-ethoxy-3-methoxyphenyl)-5-methyl(4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-6-yl)]-N-(4-fluorophenyl)carboxamide
667902-89-8 [RN]
7-(4-ethoxy-3-methoxyphenyl)-N-(4-fluorophenyl)-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
7-(4-ethoxy-3-methoxyphenyl)-N-(4-fluorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
More...

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

AP-906/41637607 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.642
    Molar Refractivity: 112.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 7.78
    ACD/KOC (pH 5.5): 79.82
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 65.94
    ACD/KOC (pH 7.4): 676.36
    Polar Surface Area: 88 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 312.6±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-015  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  5.304
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.555E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -18.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2099
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6860  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2753
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1840
 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):  1.75E-010 Pa (1.31E-012 mm Hg)
  Log Koa (Koawin est  ): 21.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E+004 
       Octanol/air (Koa) model:  9.51E+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 = 181.3571 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 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    :  1.125E+005
      Log Koc:  5.051 

 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 = 1.658 (BCF = 45.52)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.662E+017  hours   (6.924E+015 days)
    Half-Life from Model Lake : 1.813E+018  hours   (7.554E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       2.14e-008       0.831        1000       
   Water     6.48            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  0.213           3.89e+004    0          
     Persistence Time: 6.66e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement