ChemSpider 2D Image | Ethyl 1-(2-chlorobenzyl)-5-{[(4-phenyl-1-piperazinyl)acetyl]amino}-1H-1,2,3-triazole-4-carboxylate | C24H27ClN6O3

Ethyl 1-(2-chlorobenzyl)-5-{[(4-phenyl-1-piperazinyl)acetyl]amino}-1H-1,2,3-triazole-4-carboxylate

  • Molecular FormulaC24H27ClN6O3
  • Average mass482.963 Da
  • Monoisotopic mass482.183319 Da
  • ChemSpider ID17229392

More details:

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

1-(2-Chlorobenzyl)-5-{[2-(4-phényl-1-pipérazinyl)acétyl]amino}-1H-1,2,3-triazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxylic acid, 1-[(2-chlorophenyl)methyl]-5-[[2-(4-phenyl-1-piperazinyl)acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 1-(2-chlorobenzyl)-5-{[(4-phenyl-1-piperazinyl)acetyl]amino}-1H-1,2,3-triazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-1-(2-chlorbenzyl)-5-{[(4-phenyl-1-piperazinyl)acetyl]amino}-1H-1,2,3-triazol-4-carboxylat [German] [ACD/IUPAC Name]
944774-22-5 [RN]
AGN-PC-00SFZO
AO-476/43407061
ethyl 1-(2-chlorobenzyl)-5-(2-(4-phenylpiperazin-1-yl)acetamido)-1H-1,2,3-triazole-4-carboxylate
ethyl 1-[(2-chlorophenyl)methyl]-5-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]triazole-4-carboxylate
IIAYXLSIAQDCMJ-UHFFFAOYSA-N
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    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: 1.650
    Molar Refractivity: 131.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 94.45
    ACD/KOC (pH 5.5): 614.39
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 352.61
    ACD/KOC (pH 7.4): 2293.69
    Polar Surface Area: 93 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 53.6±7.0 dyne/cm
    Molar Volume: 360.5±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-015  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  2.202
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.547E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -17.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4371
   Biowin2 (Non-Linear Model)     :   0.1492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5237  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8489  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2214
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2676
 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):  5.03E-010 Pa (3.77E-012 mm Hg)
  Log Koa (Koawin est  ): 20.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E+003 
       Octanol/air (Koa) model:  5.56E+007 
   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 = 266.1723 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.933 Min
   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    :  7.999E+005
      Log Koc:  5.903 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.663 (BCF = 46.06)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+016  hours   (4.221E+014 days)
    Half-Life from Model Lake : 1.105E+017  hours   (4.605E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       1.24e-007       0.964        1000       
   Water     6.42            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.216           3.89e+004    0          
     Persistence Time: 6.69e+003 hr

    Click to predict properties on the Chemicalize site


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