ChemSpider 2D Image | Ethyl 2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoate | C8H13N3O2

Ethyl 2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoate

  • Molecular FormulaC8H13N3O2
  • Average mass183.208 Da
  • Monoisotopic mass183.100784 Da
  • ChemSpider ID2045497

More details:

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

100159-13-5 [RN]
1H-1,2,4-Triazole-1-acetic acid, α,α-dimethyl-, ethyl ester [ACD/Index Name]
2-Méthyl-2-(1H-1,2,4-triazol-1-yl)propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoate [ACD/IUPAC Name]
Ethyl α,α-dimethyl-1H-1,2,4-triazole-1-acetate
Ethyl-2-methyl-2-(1H-1,2,4-triazol-1-yl)propanoat [German] [ACD/IUPAC Name]
ethyl 2-methyl-2-(1,2,4-triazol-1-yl)propanoate
ethyl 2-methyl-2-(1h-1,2,4-triazol-1-yl)propanoate(wxc03770)

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

ZINC03883114 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 289.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.9±3.0 kJ/mol
    Flash Point: 128.8±27.9 °C
    Index of Refraction: 1.528
    Molar Refractivity: 49.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.47
    ACD/LogD (pH 5.5): 0.95
    ACD/BCF (pH 5.5): 3.09
    ACD/KOC (pH 5.5): 77.97
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 3.09
    ACD/KOC (pH 7.4): 78.03
    Polar Surface Area: 57 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 39.2±7.0 dyne/cm
    Molar Volume: 159.6±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) =  0.69
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  254.51  (Adapted Stein & Brown method)
        Melting Pt (deg C):  67.91  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00834  (Modified Grain method)
        Subcooled liquid VP: 0.0211 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):  1.371e+004
           log Kow used: 0.69 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  82699 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.82E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.466E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.69  (KowWin est)
      Log Kaw used:  -5.128  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.818
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6506
       Biowin2 (Non-Linear Model)     :   0.9407
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7224  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6589  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6455
       Biowin6 (MITI Non-Linear Model):   0.6921
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2701
     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):  2.81 Pa (0.0211 mm Hg)
      Log Koa (Koawin est  ): 5.818
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.07E-006 
           Octanol/air (Koa) model:  1.61E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  3.85E-005 
           Mackay model           :  8.53E-005 
           Octanol/air (Koa) model:  1.29E-005 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.0962 E-12 cm3/molecule-sec
          Half-Life =     5.102 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    61.230 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 6.19E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  355.6
          Log Koc:  2.551 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.680E-004  L/mol-sec
      Kb Half-Life at pH 8:      81.939  years  
      Kb Half-Life at pH 7:     819.392  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.69 (estimated)
     Volatilization from Water:
        Henry LC:  1.82E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       4356  hours   (181.5 days)
        Half-Life from Model Lake : 4.763E+004  hours   (1985 days)
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.58            122          1000       
       Water     46.5            900          1000       
       Soil      51.8            1.8e+003     1000       
       Sediment  0.0937          8.1e+003     0          
         Persistence Time: 787 hr

    Click to predict properties on the Chemicalize site