ChemSpider 2D Image | Methyl 4-(methoxycarbonyl)-1-(4-methoxyphenyl)-1H-1,2,3-triazole-5-acetate | C14H15N3O5

Methyl 4-(methoxycarbonyl)-1-(4-methoxyphenyl)-1H-1,2,3-triazole-5-acetate

  • Molecular FormulaC14H15N3O5
  • Average mass305.286 Da
  • Monoisotopic mass305.101166 Da
  • ChemSpider ID2049122

More details:

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

1H-1,2,3-Triazole-5-acetic acid, 4-(methoxycarbonyl)-1-(4-methoxyphenyl)-, methyl ester [ACD/Index Name]
5-(2-Méthoxy-2-oxoéthyl)-1-(4-méthoxyphényl)-1H-1,2,3-triazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
91306-62-6 [RN]
Methyl 4-(methoxycarbonyl)-1-(4-methoxyphenyl)-1H-1,2,3-triazole-5-acetate
Methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)-1H-1,2,3-triazole-4-carboxylate [ACD/IUPAC Name]
Methyl-5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-carboxylat [German] [ACD/IUPAC Name]
Methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxy-phenyl)-1H-1,2,3-triazole-4-carboxylate
methyl 5-(2-methoxy-2-oxoethyl)-1-(4-methoxyphenyl)triazole-4-carboxylate
methylmethoxyoxoethylmethoxyphenyltriazolecarboxylate
MFCD00138716 [MDL number]

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

ZINC00167556 [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: 477.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.4±31.5 °C
    Index of Refraction: 1.579
    Molar Refractivity: 77.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.68
    ACD/KOC (pH 5.5): 163.42
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.68
    ACD/KOC (pH 7.4): 163.42
    Polar Surface Area: 93 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 232.6±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-007  (Modified Grain method)
    Subcooled liquid VP: 1.01E-005 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):  1119
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6076.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.147E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -12.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1371
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6720  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8738  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6650
   Biowin6 (MITI Non-Linear Model):   0.5846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6156
 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):  0.00135 Pa (1.01E-005 mm Hg)
  Log Koa (Koawin est  ): 13.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00223 
       Octanol/air (Koa) model:  16.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0745 
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0168 E-12 cm3/molecule-sec
      Half-Life =     0.629 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  997.2
      Log Koc:  2.999 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.545E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.525  days   
  Kb Half-Life at pH 7:     315.252  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.210 (BCF = 1.621)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.87E+011  hours   (7.792E+009 days)
    Half-Life from Model Lake :  2.04E+012  hours   (8.501E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       7.49e-008       15.1         1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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