ChemSpider 2D Image | Methyl 2-{[(4,5-dibenzoyl-1H-1,2,3-triazol-1-yl)acetyl]amino}benzoate | C26H20N4O5

Methyl 2-{[(4,5-dibenzoyl-1H-1,2,3-triazol-1-yl)acetyl]amino}benzoate

  • Molecular FormulaC26H20N4O5
  • Average mass468.461 Da
  • Monoisotopic mass468.143372 Da
  • ChemSpider ID3961335

More details:

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

2-{[2-(4,5-Dibenzoyl-1H-1,2,3-triazol-1-yl)acétyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-(4,5-dibenzoyl-1H-1,2,3-triazol-1-yl)acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-{[(4,5-dibenzoyl-1H-1,2,3-triazol-1-yl)acetyl]amino}benzoate [ACD/IUPAC Name]
Methyl-2-{[(4,5-dibenzoyl-1H-1,2,3-triazol-1-yl)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
2-[2-(4,5-Dibenzoyl-[1,2,3]triazol-1-yl)-acetylamino]-benzoic acid methyl ester
828274-02-8 [RN]
methyl 2-({[4,5-bis(phenylcarbonyl)-1H-1,2,3-triazol-1-yl]acetyl}amino)benzoate
methyl 2-(2-(4,5-dibenzoyl-1H-1,2,3-triazol-1-yl)acetamido)benzoate
methyl 2-[[2-(4,5-dibenzoyltriazol-1-yl)acetyl]amino]benzoate
methyl 2-{2-[4,5-bis(phenylcarbonyl)-1,2,3-triazolyl]acetylamino}benzoate

    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: 129.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.50
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 119.18
    ACD/KOC (pH 5.5): 1065.96
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 119.17
    ACD/KOC (pH 7.4): 1065.95
    Polar Surface Area: 120 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 54.2±7.0 dyne/cm
    Molar Volume: 356.3±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-016  (Modified Grain method)
    Subcooled liquid VP: 6.51E-013 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):  0.6707
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  365.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.781E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -19.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1787
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2490  (months      )
   Biowin4 (Primary Survey Model) :   3.5716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1892
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2970
 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):  8.68E-011 Pa (6.51E-013 mm Hg)
  Log Koa (Koawin est  ): 22.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E+004 
       Octanol/air (Koa) model:  1.61E+010 
   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 =   8.5622 E-12 cm3/molecule-sec
      Half-Life =     1.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.991 Hrs
   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    :  1.84E+004
      Log Koc:  4.265 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.372 (BCF = 23.55)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.632E+017  hours   (2.347E+016 days)
    Half-Life from Model Lake : 6.144E+018  hours   (2.56E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       3.2e-008        30           1000       
   Water     8.77            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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