ChemSpider 2D Image | Methyl 1-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate | C6H6N4O2

Methyl 1-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate

  • Molecular FormulaC6H6N4O2
  • Average mass166.137 Da
  • Monoisotopic mass166.049072 Da
  • ChemSpider ID297236

More details:

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

1-(Cyanométhyl)-1H-1,2,4-triazole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole-3-carboxylic acid, 1-(cyanomethyl)-, methyl ester [ACD/Index Name]
Methyl 1-(cyanomethyl)-1H-1,2,4-triazole-3-carboxylate [ACD/IUPAC Name]
Methyl-1-(cyanmethyl)-1H-1,2,4-triazol-3-carboxylat [German] [ACD/IUPAC Name]
1H-1,2,4-Triazole-3-carboxylic acid, 1-(cyanomethyl)-, methyl ester (9CI)
1H-1,2,4-Triazole-3-carboxylicacid, 1-(cyanomethyl)-, methyl ester
1H-1,2,4-Triazole-3-carboxylicacid,1-(cyanomethyl)-,methyl ester
1H-1,2,4-Triazole-3-carboxylicacid,1-(cyanomethyl)-,methylester(9CI)
64074-25-5 [RN]
METHYL 1-(CYANOMETHYL)-1,2,4-TRIAZOLE-3-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC344520 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 365.6±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 174.9±28.4 °C
    Index of Refraction: 1.608
    Molar Refractivity: 41.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.07
    ACD/LogD (pH 5.5): -0.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.47
    ACD/LogD (pH 7.4): -0.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.47
    Polar Surface Area: 81 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 55.8±7.0 dyne/cm
    Molar Volume: 120.5±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) =  -1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000305  (Modified Grain method)
    Subcooled liquid VP: 0.00172 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):  5.023e+005
       log Kow used: -1.36 (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 :   8.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.327E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.36  (KowWin est)
  Log Kaw used:  -8.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1496
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8899  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7718  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6913
   Biowin6 (MITI Non-Linear Model):   0.7268
 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):  0.229 Pa (0.00172 mm Hg)
  Log Koa (Koawin est  ): 7.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-005 
       Octanol/air (Koa) model:  3.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000472 
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.00024 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4272 E-12 cm3/molecule-sec
      Half-Life =    25.038 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.99
      Log Koc:  1.663 

 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: -1.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.664E+006  hours   (3.61E+005 days)
    Half-Life from Model Lake : 9.452E+007  hours   (3.938E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00205         601          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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