ChemSpider 2D Image | 1-(3-Chlorophenyl)-5-methyl-N-[4-(4-methyl-1-piperazinyl)phenyl]-1H-1,2,3-triazole-4-carboxamide | C21H23ClN6O

1-(3-Chlorophenyl)-5-methyl-N-[4-(4-methyl-1-piperazinyl)phenyl]-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC21H23ClN6O
  • Average mass410.900 Da
  • Monoisotopic mass410.162201 Da
  • ChemSpider ID17582864

More details:

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

1-(3-Chlorophenyl)-5-methyl-N-[4-(4-methyl-1-piperazinyl)phenyl]-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
1-(3-Chlorophényl)-5-méthyl-N-[4-(4-méthyl-1-pipérazinyl)phényl]-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-5-methyl-N-[4-(4-methyl-1-piperazinyl)phenyl]-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxamide, 1-(3-chlorophenyl)-5-methyl-N-[4-(4-methyl-1-piperazinyl)phenyl]- [ACD/Index Name]
1-(3-Chloro-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid [4-(4-methyl-piperazin-1-yl)-phenyl]-amide
1-(3-chlorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,3-triazole-4-carboxamide
1-(3-chlorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxamide
924837-54-7 [RN]

    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: 1.672
    Molar Refractivity: 115.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.07
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 19.98
    ACD/KOC (pH 7.4): 227.40
    Polar Surface Area: 66 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 307.8±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-013  (Modified Grain method)
    Subcooled liquid VP: 9.83E-011 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):  2.787
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.587E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -18.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2238
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4459  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6505  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3607
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9786
 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):  1.31E-008 Pa (9.83E-011 mm Hg)
  Log Koa (Koawin est  ): 22.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  229 
       Octanol/air (Koa) model:  3.88E+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 = 189.2853 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.678 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.976E+005
      Log Koc:  5.474 

 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 = 1.981 (BCF = 95.67)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.541E+017  hours   (1.059E+016 days)
    Half-Life from Model Lake : 2.772E+018  hours   (1.155E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       1.34e-010       1.36         1000       
   Water     4.86            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.5             3.89e+004    0          
     Persistence Time: 7.55e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement