ChemSpider 2D Image | 1-(2-chloroethyl)-1,2,4-triazole | C4H6ClN3

1-(2-chloroethyl)-1,2,4-triazole

  • Molecular FormulaC4H6ClN3
  • Average mass131.564 Da
  • Monoisotopic mass131.025024 Da
  • ChemSpider ID3899634

More details:

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

1-(2-Chlorethyl)-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1-(2-chloroethyl)-1,2,4-triazole
1-(2-Chloroethyl)-1H-1,2,4-triazole [ACD/IUPAC Name]
1-(2-Chloroéthyl)-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole, 1-(2-chloroethyl)- [ACD/Index Name]
3236-66-6 [RN]
[3236-66-6] [RN]
1-(2-Chloroethyl)-1h-[1,2,4]TRIAZOLE
1-(2-Chloroethyl)-1H-1,2,4-triazole hydrochloride
1H-1,2,4-TRIAZOLE, 1-(2-CHLOROETHYL)
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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: 1.3±0.1 g/cm3
    Boiling Point: 252.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.0±3.0 kJ/mol
    Flash Point: 106.7±27.9 °C
    Index of Refraction: 1.594
    Molar Refractivity: 33.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.26
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.15
    ACD/KOC (pH 5.5): 38.42
    ACD/LogD (pH 7.4): 0.38
    ACD/BCF (pH 7.4): 1.15
    ACD/KOC (pH 7.4): 38.50
    Polar Surface Area: 31 Å2
    Polarizability: 13.1±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 97.6±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.201  (Modified Grain method)
    Subcooled liquid VP: 0.233 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):  3.192e+004
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.090E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -3.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5735
   Biowin2 (Non-Linear Model)     :   0.3291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4371
   Biowin6 (MITI Non-Linear Model):   0.3074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6825
 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):  31.1 Pa (0.233 mm Hg)
  Log Koa (Koawin est  ): 3.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-008 
       Octanol/air (Koa) model:  1.34E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.49E-006 
       Mackay model           :  7.73E-006 
       Octanol/air (Koa) model:  1.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8728 E-12 cm3/molecule-sec
      Half-Life =    12.255 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      45.35  hours   (1.89 days)
    Half-Life from Model Lake :      590.9  hours   (24.62 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.42            294          1000       
   Water     50.6            900          1000       
   Soil      42.8            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 539 hr

    Click to predict properties on the Chemicalize site


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