ChemSpider 2D Image | 5-Chloro-1,3-dimethyl-1H-1,2,4-triazole | C4H6ClN3

5-Chloro-1,3-dimethyl-1H-1,2,4-triazole

  • Molecular FormulaC4H6ClN3
  • Average mass131.564 Da
  • Monoisotopic mass131.025024 Da
  • ChemSpider ID126510

More details:

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

1H-1,2,4-Triazole, 5-chloro-1,3-dimethyl- [ACD/Index Name]
56616-97-8 [RN]
5-Chlor-1,3-dimethyl-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
5-Chloro-1,3-dimethyl-1H-1,2,4-triazole [ACD/IUPAC Name]
5-Chloro-1,3-diméthyl-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
MFCD22422030 [MDL number]
1H-1,2,4-Triazole,5-chloro-1,3-dimethyl-
5-chloro-1,3-dimethyl-1,2,4-triazole
95%

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 260.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.9±3.0 kJ/mol
    Flash Point: 111.6±22.6 °C
    Index of Refraction: 1.598
    Molar Refractivity: 32.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.65
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 2.68
    ACD/KOC (pH 5.5): 70.56
    ACD/LogD (pH 7.4): 0.87
    ACD/BCF (pH 7.4): 2.68
    ACD/KOC (pH 7.4): 70.57
    Polar Surface Area: 31 Å2
    Polarizability: 13.0±0.5 10-24cm3
    Surface Tension: 40.3±7.0 dyne/cm
    Molar Volume: 95.8±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.616  (Modified Grain method)
    Subcooled liquid VP: 0.669 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):  1.326e+004
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15614 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.042E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -2.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5572
   Biowin2 (Non-Linear Model)     :   0.4261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3688
   Biowin6 (MITI Non-Linear Model):   0.2378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0175
 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):  89.2 Pa (0.669 mm Hg)
  Log Koa (Koawin est  ): 3.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E-008 
       Octanol/air (Koa) model:  2.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-006 
       Mackay model           :  2.69E-006 
       Octanol/air (Koa) model:  1.72E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3720 E-12 cm3/molecule-sec
      Half-Life =    28.753 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  389.1
      Log Koc:  2.590 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.32  hours   (1.097 days)
    Half-Life from Model Lake :      383.3  hours   (15.97 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                1.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.99            690          1000       
   Water     47.1            900          1000       
   Soil      44.8            1.8e+003     1000       
   Sediment  0.099           8.1e+003     0          
     Persistence Time: 530 hr

    Click to predict properties on the Chemicalize site


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