ChemSpider 2D Image | Diethyl 1-{2-[(3-methoxyphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4,5-dicarboxylate | C17H20N4O6

Diethyl 1-{2-[(3-methoxyphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4,5-dicarboxylate

  • Molecular FormulaC17H20N4O6
  • Average mass376.364 Da
  • Monoisotopic mass376.138275 Da
  • ChemSpider ID2494246

More details:

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

1-{2-[(3-Méthoxyphényl)amino]-2-oxoéthyl}-1H-1,2,3-triazole-4,5-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4,5-dicarboxylic acid, 1-[2-[(3-methoxyphenyl)amino]-2-oxoethyl]-, diethyl ester [ACD/Index Name]
Diethyl 1-{2-[(3-methoxyphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4,5-dicarboxylate [ACD/IUPAC Name]
Diethyl-1-{2-[(3-methoxyphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazol-4,5-dicarboxylat [German] [ACD/IUPAC Name]
1-[2-keto-2-(m-anisidino)ethyl]triazole-4,5-dicarboxylic acid diethyl ester

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

MLS000091679 [DBID]
SMR000026229 [DBID]

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: 1.587
Molar Refractivity: 95.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.10
ACD/KOC (pH 5.5): 111.72
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.10
ACD/KOC (pH 7.4): 111.72
Polar Surface Area: 122 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 282.8±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-011  (Modified Grain method)
    Subcooled liquid VP: 8.28E-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):  190.9
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9069.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.668E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -15.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2588
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5355  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0452  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7841
   Biowin6 (MITI Non-Linear Model):   0.6430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2475
 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):  1.1E-006 Pa (8.28E-009 mm Hg)
  Log Koa (Koawin est  ): 16.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72 
       Octanol/air (Koa) model:  1.97E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.8902 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  482.4
      Log Koc:  2.683 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.518 (BCF = 3.295)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.792E+013  hours   (4.08E+012 days)
    Half-Life from Model Lake : 1.068E+015  hours   (4.451E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       2.05e-008       1.81         1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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