ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-5-methyl-7-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide | C21H20ClN5O3

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

  • Molecular FormulaC21H20ClN5O3
  • Average mass425.868 Da
  • Monoisotopic mass425.125458 Da
  • ChemSpider ID4695061

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-carboxamide, N-(4-chloro-2,5-dimethoxyphenyl)-1,7-dihydro-5-methyl-7-phenyl- [ACD/Index Name]
[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide, N-(4-chloro-2,5-dimethoxyphenyl)-4,7-dihydro-5-methyl-7-phenyl-
N-(4-Chlor-2,5-dimethoxyphenyl)-5-methyl-7-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-carboxamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-5-methyl-7-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-5-méthyl-7-phényl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide [French] [ACD/IUPAC Name]
5-Methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid (4-chloro-2,5-dimethoxy-phenyl)-amide
N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

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

BAS 10238105 [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: 1.669
Molar Refractivity: 113.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 34.52
ACD/KOC (pH 5.5): 237.64
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 270.98
ACD/KOC (pH 7.4): 1865.61
Polar Surface Area: 88 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 303.0±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-016  (Modified Grain method)
    Subcooled liquid VP: 7.23E-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):  6.157
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.498E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -18.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9644
   Biowin2 (Non-Linear Model)     :   0.9808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9030  (months      )
   Biowin4 (Primary Survey Model) :   3.4325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3431
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3940
 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):  9.64E-011 Pa (7.23E-013 mm Hg)
  Log Koa (Koawin est  ): 21.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E+004 
       Octanol/air (Koa) model:  1.61E+009 
   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 = 240.9274 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 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    :  6.228E+004
      Log Koc:  4.794 

 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 = 1.586 (BCF = 38.56)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.482E+017  hours   (1.451E+016 days)
    Half-Life from Model Lake : 3.799E+018  hours   (1.583E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       4.79e-008       0.697        1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.253           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement