ChemSpider 2D Image | Ethyl 1-(4-chlorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate | C13H14ClN3O2

Ethyl 1-(4-chlorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate

  • Molecular FormulaC13H14ClN3O2
  • Average mass279.722 Da
  • Monoisotopic mass279.077454 Da
  • ChemSpider ID21268059

More details:

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

1-(4-Chlorobenzyl)-5-méthyl-1H-1,2,3-triazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1030014-82-4 [RN]
1H-1,2,3-Triazole-4-carboxylic acid, 1-[(4-chlorophenyl)methyl]-5-methyl-, ethyl ester [ACD/Index Name]
Ethyl 1-(4-chlorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-1-(4-chlorbenzyl)-5-methyl-1H-1,2,3-triazol-4-carboxylat [German] [ACD/IUPAC Name]
[1030014-82-4] [RN]
Ethyl 1-[(4-chlorophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylate
ethyl 1-[(4-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
ethylchlorobenzylmethyltriazolecarboxylate
H-20231
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 425.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 210.8±31.5 °C
    Index of Refraction: 1.598
    Molar Refractivity: 73.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 118.75
    ACD/KOC (pH 5.5): 1063.24
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 118.75
    ACD/KOC (pH 7.4): 1063.24
    Polar Surface Area: 57 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 216.5±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-006  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  30.53
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  185.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.303E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -6.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6608
   Biowin2 (Non-Linear Model)     :   0.8426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4398  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2983
   Biowin6 (MITI Non-Linear Model):   0.0988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2087
 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):  0.00443 Pa (3.32E-005 mm Hg)
  Log Koa (Koawin est  ): 9.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000678 
       Octanol/air (Koa) model:  0.000514 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0239 
       Mackay model           :  0.0514 
       Octanol/air (Koa) model:  0.0395 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5028 E-12 cm3/molecule-sec
      Half-Life =     2.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.446E+004
      Log Koc:  4.160 

 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 = 1.754 (BCF = 56.74)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.41E+004  hours   (2254 days)
    Half-Life from Model Lake : 5.904E+005  hours   (2.46E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.125           57           1000       
   Water     12.8            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.449           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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