ChemSpider 2D Image | Methyl 2-({[1-(3,4-dichlorobenzyl)-1H-1,2,4-triazol-3-yl]carbamoyl}amino)benzoate | C18H15Cl2N5O3

Methyl 2-({[1-(3,4-dichlorobenzyl)-1H-1,2,4-triazol-3-yl]carbamoyl}amino)benzoate

  • Molecular FormulaC18H15Cl2N5O3
  • Average mass420.249 Da
  • Monoisotopic mass419.055206 Da
  • ChemSpider ID2229134

More details:

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

2-({[1-(3,4-Dichlorobenzyl)-1H-1,2,4-triazol-3-yl]carbamoyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[[1-[(3,4-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]amino]carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-({[1-(3,4-dichlorobenzyl)-1H-1,2,4-triazol-3-yl]carbamoyl}amino)benzoate [ACD/IUPAC Name]
Methyl-2-({[1-(3,4-dichlorbenzyl)-1H-1,2,4-triazol-3-yl]carbamoyl}amino)benzoat [German] [ACD/IUPAC Name]
2-{3-[1-(3,4-Dichloro-benzyl)-1H-[1,2,4]triazol-3-yl]-ureido}-benzoic acid methyl ester
706773-74-2 [RN]
methyl 2-(3-(1-(3,4-dichlorobenzyl)-1H-1,2,4-triazol-3(2H)-ylidene)ureido)benzoate
methyl 2-[({[1-(3,4-dichlorobenzyl)-1H-1,2,4-triazol-3-yl]amino}carbonyl)amino]benzoate
methyl 2-[(N-{1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl}carbamoyl)amino]benzoate
methyl 2-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoylamino]benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.667
    Molar Refractivity: 106.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2009.40
    ACD/KOC (pH 5.5): 8051.99
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2007.40
    ACD/KOC (pH 7.4): 8043.99
    Polar Surface Area: 98 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 285.1±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-012  (Modified Grain method)
    Subcooled liquid VP: 6.9E-010 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):  0.01267
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043769 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -14.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3568
   Biowin2 (Non-Linear Model)     :   0.0516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9975  (months      )
   Biowin4 (Primary Survey Model) :   3.1397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1716
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6470
 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):  9.2E-008 Pa (6.9E-010 mm Hg)
  Log Koa (Koawin est  ): 20.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.6 
       Octanol/air (Koa) model:  4.52E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0395 E-12 cm3/molecule-sec
      Half-Life =     0.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.894E+004
      Log Koc:  4.770 

 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 = 4.040 (BCF = 1.097e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.251E+012  hours   (2.605E+011 days)
    Half-Life from Model Lake :  6.82E+013  hours   (2.842E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       9.94e-007       14.2         1000       
   Water     2.06            1.44e+003    1000       
   Soil      48.1            2.88e+003    1000       
   Sediment  49.8            1.3e+004     0          
     Persistence Time: 5.47e+003 hr

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