ChemSpider 2D Image | Dimethyl 1-(2-{[4-(ethoxycarbonyl)phenyl]amino}-2-oxoethyl)-1H-1,2,3-triazole-4,5-dicarboxylate | C17H18N4O7

Dimethyl 1-(2-{[4-(ethoxycarbonyl)phenyl]amino}-2-oxoethyl)-1H-1,2,3-triazole-4,5-dicarboxylate

  • Molecular FormulaC17H18N4O7
  • Average mass390.347 Da
  • Monoisotopic mass390.117554 Da
  • ChemSpider ID20251800

More details:

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

1-(2-{[4-(Éthoxycarbonyl)phényl]amino}-2-oxoéthyl)-1H-1,2,3-triazole-4,5-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4,5-dicarboxylic acid, 1-[2-[[4-(ethoxycarbonyl)phenyl]amino]-2-oxoethyl]-, dimethyl ester [ACD/Index Name]
Dimethyl 1-(2-{[4-(ethoxycarbonyl)phenyl]amino}-2-oxoethyl)-1H-1,2,3-triazole-4,5-dicarboxylate [ACD/IUPAC Name]
Dimethyl-1-(2-{[4-(ethoxycarbonyl)phenyl]amino}-2-oxoethyl)-1H-1,2,3-triazol-4,5-dicarboxylat [German] [ACD/IUPAC Name]
1-[(4-Ethoxycarbonyl-phenylcarbamoyl)-methyl]-1H-[1,2,3]triazole-4,5-dicarboxylic acid dimethyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
Molar Refractivity: 95.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 7.00
ACD/KOC (pH 5.5): 140.14
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 7.00
ACD/KOC (pH 7.4): 140.14
Polar Surface Area: 139 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 280.1±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-011  (Modified Grain method)
    Subcooled liquid VP: 3.61E-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):  306.6
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0305e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.920E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -16.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2944
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7030  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1769  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8416
   Biowin6 (MITI Non-Linear Model):   0.7066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2153
 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):  4.81E-007 Pa (3.61E-009 mm Hg)
  Log Koa (Koawin est  ): 17.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23 
       Octanol/air (Koa) model:  1.09E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9112 E-12 cm3/molecule-sec
      Half-Life =     1.548 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3506
      Log Koc:  3.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.177E-001  L/mol-sec
  Kb Half-Life at pH 8:      68.151  days   
  Kb Half-Life at pH 7:       1.866  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.255 (BCF = 1.799)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.213E+015  hours   (5.052E+013 days)
    Half-Life from Model Lake : 1.323E+016  hours   (5.512E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.38e-009       37.2         1000       
   Water     37.4            900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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