ChemSpider 2D Image | 5-Amino-N-(4-chlorophenyl)-1-(4-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide | C17H16ClN5O2

5-Amino-N-(4-chlorophenyl)-1-(4-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC17H16ClN5O2
  • Average mass357.794 Da
  • Monoisotopic mass357.099243 Da
  • ChemSpider ID1015835

More details:

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

1H-1,2,3-Triazole-4-carboxamide, 5-amino-N-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
5-Amino-N-(4-chlorophenyl)-1-(4-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
5-Amino-N-(4-chlorophényl)-1-(4-méthoxybenzyl)-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
5-Amino-N-(4-chlorphenyl)-1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
{5-amino-1-[(4-methoxyphenyl)methyl](1,2,3-triazol-4-yl)}-N-(4-chlorophenyl)ca rboxamide
{5-amino-1-[(4-methoxyphenyl)methyl](1,2,3-triazol-4-yl)}-N-(4-chlorophenyl)carboxamide
5-Amino-1-(4-methoxy-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid (4-chloro-phenyl)-amide
663929-75-7 [RN]
MFCD03766238 [MDL number]

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

ZERO/001885 [DBID]
ZINC00974207 [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: 1.668
Molar Refractivity: 94.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 42.58
ACD/KOC (pH 5.5): 510.29
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.16
ACD/KOC (pH 7.4): 505.22
Polar Surface Area: 95 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 254.6±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-012  (Modified Grain method)
    Subcooled liquid VP: 7.7E-010 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):  11.87
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.408E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -15.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5031
   Biowin2 (Non-Linear Model)     :   0.2583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9546  (months      )
   Biowin4 (Primary Survey Model) :   3.3403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1715
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0842
 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):  1.03E-007 Pa (7.7E-010 mm Hg)
  Log Koa (Koawin est  ): 18.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.2 
       Octanol/air (Koa) model:  8.91E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6876 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.614E+004
      Log Koc:  4.417 

 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 = 1.708 (BCF = 51.01)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+014  hours   (5.076E+012 days)
    Half-Life from Model Lake : 1.329E+015  hours   (5.538E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       8.42e-008       8.1          1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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