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]
T5NN DNJ AX1&1&VO2 [WLN]
ethyl 2-methyl-2-(1,2,4-triazol-1-yl)propanoate
ethyl 2-methyl-2-(1h-1,2,4-triazol-1-yl)propanoate(wxc03770)
ethylmethyltriazolylpropanoate

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:
       Esters

 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


    Advertisement