ChemSpider 2D Image | Ethyl 1-{2-[(2,4-dimethoxyphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxylate | C15H18N4O5

Ethyl 1-{2-[(2,4-dimethoxyphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxylate

  • Molecular FormulaC15H18N4O5
  • Average mass334.327 Da
  • Monoisotopic mass334.127716 Da
  • ChemSpider ID13137802

More details:

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

1-{2-[(2,4-Diméthoxyphényl)amino]-2-oxoéthyl}-1H-1,2,3-triazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxylic acid, 1-[2-[(2,4-dimethoxyphenyl)amino]-2-oxoethyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-{2-[(2,4-dimethoxyphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-1-{2-[(2,4-dimethoxyphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazol-4-carboxylat [German] [ACD/IUPAC Name]
1-[(2,4-Dimethoxy-phenylcarbamoyl)-methyl]-1H-[1,2,3]triazole-4-carboxylic acid ethyl ester
902564-68-5 [RN]
ethyl 1-{[(2,4-dimethoxyphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxylate
MFCD14763307

    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: 1.586
    Molar Refractivity: 85.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 5.42
    ACD/KOC (pH 5.5): 116.69
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 5.42
    ACD/KOC (pH 7.4): 116.75
    Polar Surface Area: 105 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 253.4±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-010  (Modified Grain method)
    Subcooled liquid VP: 2.75E-008 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):  1683
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8720.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.293E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -14.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2365
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9540  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7113
   Biowin6 (MITI Non-Linear Model):   0.5619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2276
 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):  3.67E-006 Pa (2.75E-008 mm Hg)
  Log Koa (Koawin est  ): 15.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  440 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1160 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  389.2
      Log Koc:  2.590 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.332E+013  hours   (5.548E+011 days)
    Half-Life from Model Lake : 1.453E+014  hours   (6.052E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.93e-008       2            1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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