ChemSpider 2D Image | Ethyl 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1H-1,2,4-triazole-3-carboxylate | C12H8Cl5N3O2

Ethyl 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1H-1,2,4-triazole-3-carboxylate

  • Molecular FormulaC12H8Cl5N3O2
  • Average mass403.476 Da
  • Monoisotopic mass400.905914 Da
  • ChemSpider ID2044187

More details:

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

1-(3,4-Dichlorophényl)-5-(trichlorométhyl)-1H-1,2,4-triazole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole-3-carboxylic acid, 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-, ethyl ester [ACD/Index Name]
Ethyl 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1H-1,2,4-triazole-3-carboxylate [ACD/IUPAC Name]
Ethyl-1-(3,4-dichlorphenyl)-5-(trichlormethyl)-1H-1,2,4-triazol-3-carboxylat [German] [ACD/IUPAC Name]
854019-67-3 [RN]
ethyl 1-(3,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate

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

ZINC02529137 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 474.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 240.9±31.5 °C
    Index of Refraction: 1.645
    Molar Refractivity: 88.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 5.26
    ACD/BCF (pH 5.5): 5874.96
    ACD/KOC (pH 5.5): 17355.84
    ACD/LogD (pH 7.4): 5.26
    ACD/BCF (pH 7.4): 5874.96
    ACD/KOC (pH 7.4): 17355.84
    Polar Surface Area: 57 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 53.1±7.0 dyne/cm
    Molar Volume: 243.9±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) =  4.52
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  432.94  (Adapted Stein & Brown method)
        Melting Pt (deg C):  181.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.06E-008  (Modified Grain method)
        Subcooled liquid VP: 1.3E-006 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):  0.4017
           log Kow used: 4.52 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.7931 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Benzyl Halides
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.26E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.044E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.52  (KowWin est)
      Log Kaw used:  -10.288  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.808
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1533
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.3029  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7086  (weeks-months)
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0132
       Biowin6 (MITI Non-Linear Model):   0.0004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5147
     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):  0.000173 Pa (1.3E-006 mm Hg)
      Log Koa (Koawin est  ): 14.808
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0173 
           Octanol/air (Koa) model:  158 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.385 
           Mackay model           :  0.581 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.4574 E-12 cm3/molecule-sec
          Half-Life =     4.353 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    52.231 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.713E+004
          Log Koc:  4.757 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.781 (BCF = 603.8)
           log Kow used: 4.52 (estimated)
     Volatilization from Water:
        Henry LC:  1.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.334E+008  hours   (3.889E+007 days)
        Half-Life from Model Lake : 1.018E+010  hours   (4.243E+008 days)
     Removal In Wastewater Treatment:
        Total removal:              57.08  percent
        Total biodegradation:        0.53  percent
        Total sludge adsorption:    56.55  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       3.67e-006       104          1000       
       Water     3.55            4.32e+003    1000       
       Soil      90.8            8.64e+003    1000       
       Sediment  5.68            3.89e+004    0          
         Persistence Time: 8.61e+003 hr

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