ChemSpider 2D Image | ETHYL 1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLATE | C13H15N3O2

ETHYL 1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLATE

  • Molecular FormulaC13H15N3O2
  • Average mass245.277 Da
  • Monoisotopic mass245.116425 Da
  • ChemSpider ID2045258

More details:

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

133992-58-2 [RN]
1-Benzyl-5-méthyl-1H-1,2,3-triazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxylic acid, 5-methyl-1-(phenylmethyl)-, ethyl ester [ACD/Index Name]
ETHYL 1-BENZYL-5-METHYL-1H-1,2,3-TRIAZOLE-4-CARBOXYLATE [ACD/IUPAC Name]
Ethyl-1-benzyl-5-methyl-1H-1,2,3-triazol-4-carboxylat [German] [ACD/IUPAC Name]
[133992-58-2] [RN]
1H-1,2,3-triazole-4-carboxylic acid, 5-methyl-1-(phenylmethyl), ethyl ester
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,5-dihydro-1H-imidazole
5-methyl-1-(phenylmethyl)-4-triazolecarboxylic acid ethyl ester
ethyl 1-benzyl-5-methyl-1,2,3-triazole-4-carboxylate
More...

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

ZINC03884545 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 398.4±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 194.8±28.4 °C
    Index of Refraction: 1.584
    Molar Refractivity: 69.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.51
    ACD/KOC (pH 5.5): 438.98
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.51
    ACD/KOC (pH 7.4): 438.98
    Polar Surface Area: 57 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 42.9±7.0 dyne/cm
    Molar Volume: 207.1±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-006  (Modified Grain method)
    Subcooled liquid VP: 9.3E-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):  169.4
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  800.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.576E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -6.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9877
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4028
   Biowin6 (MITI Non-Linear Model):   0.2938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3163
 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):  0.0124 Pa (9.3E-005 mm Hg)
  Log Koa (Koawin est  ): 8.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000242 
       Octanol/air (Koa) model:  8.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00866 
       Mackay model           :  0.019 
       Octanol/air (Koa) model:  0.00678 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6767 E-12 cm3/molecule-sec
      Half-Life =     1.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8931
      Log Koc:  3.951 

 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 = 1.258 (BCF = 18.1)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.758E+004  hours   (1566 days)
    Half-Life from Model Lake : 4.101E+005  hours   (1.709E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.169           33.4         1000       
   Water     16.7            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.147           8.1e+003     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement