ChemSpider 2D Image | Ethyl 1H-1,2,3-triazole-4-carboxylate | C5H7N3O2

Ethyl 1H-1,2,3-triazole-4-carboxylate

  • Molecular FormulaC5H7N3O2
  • Average mass141.128 Da
  • Monoisotopic mass141.053833 Da
  • ChemSpider ID4925022

More details:

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

1084802-21-0 [RN]
1H-1,2,3-Triazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-5-carboxylic acid, ethyl ester [ACD/Index Name]
2H-1,2,3-Triazole-4-carboxylic acid, ethyl ester
40594-98-7 [RN]
Ethyl 1H-1,2,3-triazole-4-carboxylate [ACD/IUPAC Name]
Ethyl 2H-1,2,3-triazole-4-carboxylate
Ethyl-1H-1,2,3-triazol-4-carboxylat [German] [ACD/IUPAC Name]
[40594-98-7] [RN]
1092351-94-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS037891 [DBID]
AIDS-037891 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 284.7±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.4±3.0 kJ/mol
    Flash Point: 126.0±19.8 °C
    Index of Refraction: 1.525
    Molar Refractivity: 33.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.74
    ACD/LogD (pH 5.5): 0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 26.41
    ACD/LogD (pH 7.4): -0.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.21
    Polar Surface Area: 68 Å2
    Polarizability: 13.2±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 108.6±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00137  (Modified Grain method)
    Subcooled liquid VP: 0.00449 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):  4.439e+004
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8065e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.731E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -6.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8545
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0275  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8731  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6941
   Biowin6 (MITI Non-Linear Model):   0.8125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8589
 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):  0.599 Pa (0.00449 mm Hg)
  Log Koa (Koawin est  ): 6.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E-006 
       Octanol/air (Koa) model:  9.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000181 
       Mackay model           :  0.000401 
       Octanol/air (Koa) model:  7.78E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6940 E-12 cm3/molecule-sec
      Half-Life =     6.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    75.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.53
      Log Koc:  1.889 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.392E+004  hours   (2247 days)
    Half-Life from Model Lake : 5.883E+005  hours   (2.451E+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       0.29            152          1000       
   Water     38.3            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 571 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00137  (Modified Grain method)
    Subcooled liquid VP: 0.00449 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):  4.439e+004
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8065e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.731E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -6.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8545
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0275  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8731  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6941
   Biowin6 (MITI Non-Linear Model):   0.8125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8589
 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):  0.599 Pa (0.00449 mm Hg)
  Log Koa (Koawin est  ): 6.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E-006 
       Octanol/air (Koa) model:  9.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000181 
       Mackay model           :  0.000401 
       Octanol/air (Koa) model:  7.78E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6940 E-12 cm3/molecule-sec
      Half-Life =     6.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    75.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.53
      Log Koc:  1.889 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.392E+004  hours   (2247 days)
    Half-Life from Model Lake : 5.883E+005  hours   (2.451E+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       0.29            152          1000       
   Water     38.3            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 571 hr

    Click to predict properties on the Chemicalize site


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