ChemSpider 2D Image | 1-Methyl-1H-1,2,3-triazole-4-carbaldehyde | C4H5N3O

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

  • Molecular FormulaC4H5N3O
  • Average mass111.102 Da
  • Monoisotopic mass111.043259 Da
  • ChemSpider ID10241999

More details:






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

16681-69-9 [RN]
1H-1,2,3-Triazole-4-carboxaldehyde, 1-methyl- [ACD/Index Name]
1-Methyl-1H-1,2,3-triazol-4-carbaldehyd [German] [ACD/IUPAC Name]
1-Methyl-1H-1,2,3-triazole-4-carbaldehyde [ACD/IUPAC Name]
1-Méthyl-1H-1,2,3-triazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
1-Methyl-1H-1,2,3-triazole-4-carboxaldehyde
1-Methyl-1,2,3-triazol-4-carboxaldehyde
1-methyltriazole-4-carbaldehyde
AB57105
AGN-PC-0010ZB
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 253.5±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.1±3.0 kJ/mol
    Flash Point: 107.1±25.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 29.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.97
    ACD/LogD (pH 5.5): -0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.71
    ACD/LogD (pH 7.4): -0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.71
    Polar Surface Area: 48 Å2
    Polarizability: 11.6±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 84.7±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) =  -0.32
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  204.19  (Adapted Stein & Brown method)
        Melting Pt (deg C):  37.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.209  (Modified Grain method)
        Subcooled liquid VP: 0.268 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):  2.031e+005
           log Kow used: -0.32 (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:
           Aldehydes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.99E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.504E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.32  (KowWin est)
      Log Kaw used:  -5.486  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.166
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9793
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9760  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8841  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8016
       Biowin6 (MITI Non-Linear Model):   0.9004
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7836
     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):  35.7 Pa (0.268 mm Hg)
      Log Koa (Koawin est  ): 5.166
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.4E-008 
           Octanol/air (Koa) model:  3.6E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  3.03E-006 
           Mackay model           :  6.72E-006 
           Octanol/air (Koa) model:  2.88E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  17.0647 E-12 cm3/molecule-sec
          Half-Life =     0.627 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.521 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 4.87E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  28.69
          Log Koc:  1.458 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     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:  7.99E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       7725  hours   (321.9 days)
        Half-Life from Model Lake : 8.436E+004  hours   (3515 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       0.938           15           1000       
       Water     43.3            360          1000       
       Soil      55.7            720          1000       
       Sediment  0.0795          3.24e+003    0          
         Persistence Time: 430 hr
    
    
    
    
                        

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