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

Molecular FormulaC₂₂H₂₃N₅O₃
Average mass405.450 Da
Monoisotopic mass405.180084 Da
ChemSpider ID4805966

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Names and Synonyms

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-carboxamide, 7-(3,4-dimethoxyphenyl)-1,7-dihydro-5-methyl-N-(2-methylphenyl)- [ACD/Index Name]

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

7-(3,4-Dimethoxyphenyl)-5-methyl-N-(2-methylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-carboxamid [German] [ACD/IUPAC Name]

7-(3,4-Dimethoxyphenyl)-5-methyl-N-(2-methylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [ACD/IUPAC Name]

7-(3,4-Diméthoxyphényl)-5-méthyl-N-(2-méthylphényl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [French] [ACD/IUPAC Name]

[7-(3,4-dimethoxyphenyl)-5-methyl(4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-6-yl)]-N-(2-methylphenyl)carboxamide

7-(3,4-Dimethoxy-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid o-tolylamide

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

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

7-(3,4-dimethoxyphenyl)-5-methyl-N-(2-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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:	1.651
Molar Refractivity:	112.8±0.5 cm³
#H bond acceptors:	8
#H bond donors:	2
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	2.90
ACD/LogD (pH 5.5):	1.49
ACD/BCF (pH 5.5):	4.63
ACD/KOC (pH 5.5):	54.59
ACD/LogD (pH 7.4):	2.43
ACD/BCF (pH 7.4):	40.25
ACD/KOC (pH 7.4):	474.53
Polar Surface Area:	88 Å²
Polarizability:	44.7±0.5 10^-24cm³
Surface Tension:	47.7±7.0 dyne/cm
Molar Volume:	308.9±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-015  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  27.61
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  162.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.338E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -18.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0832
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0579  (months      )
   Biowin4 (Primary Survey Model) :   3.5539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2471
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5817
 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):  1.49E-010 Pa (1.12E-012 mm Hg)
  Log Koa (Koawin est  ): 21.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+004 
       Octanol/air (Koa) model:  2.67E+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 = 214.0433 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 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    :  1.263E+005
      Log Koc:  5.101 

 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 = 1.113 (BCF = 12.98)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.285E+017  hours   (9.52E+015 days)
    Half-Life from Model Lake : 2.492E+018  hours   (1.039E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       5.39e-008       0.907        1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  0.11            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

Click to predict properties on the Chemicalize site

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

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