ChemSpider 2D Image | methyltriazole | C3H5N3

methyltriazole

  • Molecular FormulaC3H5N3
  • Average mass83.092 Da
  • Monoisotopic mass83.048347 Da
  • ChemSpider ID123570

More details:

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

16681-65-5 [RN]
1H-1,2,3-Triazole, 1-methyl- [ACD/Index Name]
1-Methyl-1,2,3-triazole
1-Methyl-1H-1,2,3-triazol [German] [ACD/IUPAC Name]
1-Methyl-1H-1,2,3-triazole [ACD/IUPAC Name]
1-Méthyl-1H-1,2,3-triazole [French] [ACD/IUPAC Name]
1-METHYLTRIAZOLE
methyltriazole
"1-METHYL-1,2,3-TRIAZOLE"|"1-METHYL-1H-1,2,3-TRIAZOLE"
"1-METHYL-1H-1,2,3-TRIAZOLE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 149.7±23.0 °C at 760 mmHg
    Vapour Pressure: 4.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.7±3.0 kJ/mol
    Flash Point: 44.4±22.6 °C
    Index of Refraction: 1.582
    Molar Refractivity: 23.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.39
    ACD/LogD (pH 5.5): -0.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.00
    ACD/LogD (pH 7.4): -0.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.00
    Polar Surface Area: 31 Å2
    Polarizability: 9.4±0.5 10-24cm3
    Surface Tension: 42.7±7.0 dyne/cm
    Molar Volume: 71.0±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  128.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.393e+005
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6922e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.241E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -2.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7080
   Biowin2 (Non-Linear Model)     :   0.8616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0155  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4818
   Biowin6 (MITI Non-Linear Model):   0.5955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5657
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.3E+003 Pa (9.77 mm Hg)
  Log Koa (Koawin est  ): 2.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-009 
       Octanol/air (Koa) model:  1.71E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.32E-008 
       Mackay model           :  1.84E-007 
       Octanol/air (Koa) model:  1.37E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2360 E-12 cm3/molecule-sec
      Half-Life =    45.322 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.34E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.61  hours
    Half-Life from Model Lake :      268.5  hours   (11.19 days)

 Removal In Wastewater Treatment:
    Total removal:               3.54  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                1.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.4            1.09e+003    1000       
   Water     44.1            360          1000       
   Soil      43.4            720          1000       
   Sediment  0.0813          3.24e+003    0          
     Persistence Time: 330 hr

    Click to predict properties on the Chemicalize site


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