ChemSpider 2D Image | 5-Amino-1-benzyl-N-(2-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide | C17H17N5O2

5-Amino-1-benzyl-N-(2-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC17H17N5O2
  • Average mass323.349 Da
  • Monoisotopic mass323.138214 Da
  • ChemSpider ID490210

More details:

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

1H-1,2,3-Triazole-4-carboxamide, 5-amino-N-(2-methoxyphenyl)-1-(phenylmethyl)- [ACD/Index Name]
5-Amino-1-benzyl-N-(2-methoxyphenyl)-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Amino-1-benzyl-N-(2-methoxyphenyl)-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
5-Amino-1-benzyl-N-(2-méthoxyphényl)-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
[5-amino-1-benzyl(1,2,3-triazol-4-yl)]-N-(2-methoxyphenyl)carboxamide
1H-1,2,3-Triazole-4-carboxamide, 5-amino-1-benzyl-N-(2-methoxyphenyl)-
361367-40-0 [RN]
5-Amino-1-benzyl-1H-[1,2,3]triazole-4-carboxylic acid (2-methoxy-phenyl)-amide
5-amino-1-benzyl-N-(2-methoxyphenyl)triazole-4-carboxamide
MFCD02222714 [MDL number]

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

ZERO/001699 [DBID]
ZINC00128076 [DBID]

    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: 1.658
    Molar Refractivity: 90.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.45
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.69
    ACD/KOC (pH 5.5): 249.65
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 15.61
    ACD/KOC (pH 7.4): 248.51
    Polar Surface Area: 95 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 245.3±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-011  (Modified Grain method)
    Subcooled liquid VP: 2.33E-009 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):  205.5
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.836E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -15.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8300
   Biowin2 (Non-Linear Model)     :   0.9626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0670
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5592
 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):  3.11E-007 Pa (2.33E-009 mm Hg)
  Log Koa (Koawin est  ): 17.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66 
       Octanol/air (Koa) model:  4.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9578 E-12 cm3/molecule-sec
      Half-Life =     0.596 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.648E+004
      Log Koc:  4.217 

 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 = 0.778 (BCF = 5.992)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.56E+013  hours   (3.566E+012 days)
    Half-Life from Model Lake : 9.338E+014  hours   (3.891E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       7.14e-008       14.3         1000       
   Water     24.5            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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