ChemSpider 2D Image | 4-Methyl-1H-1,2,3-triazole | C3H5N3

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

  • Molecular FormulaC3H5N3
  • Average mass83.092 Da
  • Monoisotopic mass83.048347 Da
  • ChemSpider ID11360373

More details:

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

1H-1,2,3-Triazole, 5-methyl- [ACD/Index Name]
27808-16-8 [RN]
4-Methyl-1H-1,2,3-triazol [German] [ACD/IUPAC Name]
4-Methyl-1H-1,2,3-triazole [ACD/IUPAC Name]
4-Méthyl-1H-1,2,3-triazole [French] [ACD/IUPAC Name]
"4-METHYL-1H-1,2,3-TRIAZOLE"|"4-METHYL-1H-1,2,3-TRIAZOLE"
[27808-16-8] [RN]
19230-71-8 [RN]
2H-1,2,3-Triazole, 4-methyl-
4,6-dimethyl-5-nitro-2-Pyridinamine
More...

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: 209.6±9.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.8±3.0 kJ/mol
    Flash Point: 98.7±11.7 °C
    Index of Refraction: 1.528
    Molar Refractivity: 21.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.69
    ACD/LogD (pH 5.5): 0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 33.19
    ACD/LogD (pH 7.4): 0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 32.68
    Polar Surface Area: 42 Å2
    Polarizability: 8.6±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 70.5±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.185  (Modified Grain method)
    Subcooled liquid VP: 0.206 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):  4.477e+004
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5578e+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 :   1.66E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.518E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -4.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7627
   Biowin2 (Non-Linear Model)     :   0.9173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9407  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5146
   Biowin6 (MITI Non-Linear Model):   0.6351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3689
 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):  27.5 Pa (0.206 mm Hg)
  Log Koa (Koawin est  ): 4.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-007 
       Octanol/air (Koa) model:  1.25E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.95E-006 
       Mackay model           :  8.74E-006 
       Octanol/air (Koa) model:  1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3971 E-12 cm3/molecule-sec
      Half-Life =    26.938 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.34E-006 (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: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      322.4  hours   (13.43 days)
    Half-Life from Model Lake :       3594  hours   (149.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.03            647          1000       
   Water     42.7            360          1000       
   Soil      50.2            720          1000       
   Sediment  0.0808          3.24e+003    0          
     Persistence Time: 398 hr

    Click to predict properties on the Chemicalize site


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