ChemSpider 2D Image | Ethyl (3-methyl-1H-1,2,4-triazol-5-yl)acetate | C7H11N3O2

Ethyl (3-methyl-1H-1,2,4-triazol-5-yl)acetate

  • Molecular FormulaC7H11N3O2
  • Average mass169.181 Da
  • Monoisotopic mass169.085129 Da
  • ChemSpider ID6041911

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

(3-Méthyl-1H-1,2,4-triazol-5-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
100187-10-8 [RN]
1H-1,2,4-triazole-3-acetic acid, 5-methyl-, ethyl ester
4H-1,2,4-Triazole-3-acetic acid, 5-methyl-, ethyl ester [ACD/Index Name]
Ethyl (3-methyl-1H-1,2,4-triazol-5-yl)acetate [ACD/IUPAC Name]
ethyl (5-methyl-1H-1,2,4-triazol-3-yl)acetate
Ethyl 2-(5-methyl-4H-1,2,4-triazol-3-yl)acetate
Ethyl-(3-methyl-1H-1,2,4-triazol-5-yl)acetat [German] [ACD/IUPAC Name]
(5-Methyl-1H-[1,2,4]triazol-3-yl)-acetic acid ethyl ester
[100187-10-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC05553854 [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: 340.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.4±3.0 kJ/mol
    Flash Point: 159.8±23.2 °C
    Index of Refraction: 1.517
    Molar Refractivity: 42.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.15
    ACD/LogD (pH 5.5): 0.46
    ACD/BCF (pH 5.5): 1.32
    ACD/KOC (pH 5.5): 42.27
    ACD/LogD (pH 7.4): 0.46
    ACD/BCF (pH 7.4): 1.32
    ACD/KOC (pH 7.4): 42.41
    Polar Surface Area: 68 Å2
    Polarizability: 16.8±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 139.8±3.0 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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000172  (Modified Grain method)
    Subcooled liquid VP: 0.000942 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):  3.029e+004
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.264E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -6.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9505
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8158  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5881
   Biowin6 (MITI Non-Linear Model):   0.6724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4608
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.126 Pa (0.000942 mm Hg)
  Log Koa (Koawin est  ): 6.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-005 
       Octanol/air (Koa) model:  2.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000862 
       Mackay model           :  0.00191 
       Octanol/air (Koa) model:  0.000187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1872 E-12 cm3/molecule-sec
      Half-Life =     4.890 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  226.9
      Log Koc:  2.356 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.295E+005  hours   (5396 days)
    Half-Life from Model Lake : 1.413E+006  hours   (5.887E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.135           117          1000       
   Water     38              360          1000       
   Soil      61.8            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 579 hr

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