ChemSpider 2D Image | Methyl 1H-1,2,3-triazole-4-carboxylate | C4H5N3O2

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

  • Molecular FormulaC4H5N3O2
  • Average mass127.101 Da
  • Monoisotopic mass127.038177 Da
  • ChemSpider ID4414130

More details:






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

1H-1,2,3-Triazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxylic acid, methyl ester [ACD/Index Name]
4967-77-5 [RN]
877309-59-6 [RN]
Methyl 1H-1,2,3-triazole-4-carboxylate [ACD/IUPAC Name]
methyl 2H-1,2,3-triazole-4-carboxylate
Methyl-1H-1,2,3-triazol-4-carboxylat [German] [ACD/IUPAC Name]
(R)-2-Amino-6-guanidinohexanoic acid
[4967-77-5] [RN]
1H-[1,2,3]Triazole-4-carboxylic acid methyl ester
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-27931]
    • Safety:

      20/21/22 Novochemy [NC-27931]
      20/21/36/37/39 Novochemy [NC-27931]
      GHS07; GHS09 Novochemy [NC-27931]
      H332; H403 Novochemy [NC-27931]
      IRRITANT Matrix Scientific 089751
      P332+P313; P305+P351+P338 Novochemy [NC-27931]
      Warning Novochemy [NC-27931]
      Xn Novochemy [NC-27931]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 279.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 122.7±19.8 °C
Index of Refraction: 1.534
Molar Refractivity: 28.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.76
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.89
Polar Surface Area: 68 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 92.1±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00399  (Modified Grain method)
    Subcooled liquid VP: 0.0104 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):  1.328e+005
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.025E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -6.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8612
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0585  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8933  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6864
   Biowin6 (MITI Non-Linear Model):   0.8088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8329
 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):  1.39 Pa (0.0104 mm Hg)
  Log Koa (Koawin est  ): 6.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-006 
       Octanol/air (Koa) model:  4.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-005 
       Mackay model           :  0.000173 
       Octanol/air (Koa) model:  3.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2497 E-12 cm3/molecule-sec
      Half-Life =    42.831 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.04
      Log Koc:  1.624 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.819E+004  hours   (2841 days)
    Half-Life from Model Lake :  7.44E+005  hours   (3.1E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.224           1.03e+003    1000       
   Water     38.8            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 573 hr




                    

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