ChemSpider 2D Image | 5-Chloro-6-fluoro-1H-benzotriazole | C6H3ClFN3

5-Chloro-6-fluoro-1H-benzotriazole

  • Molecular FormulaC6H3ClFN3
  • Average mass171.559 Da
  • Monoisotopic mass170.999954 Da
  • ChemSpider ID4917807

More details:






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

1H-1,2,3-Benzotriazole, 6-chloro-5-fluoro- [ACD/Index Name]
5-Chlor-6-fluor-1H-benzotriazol [German] [ACD/IUPAC Name]
5-Chloro-6-fluoro-1H-benzotriazole [ACD/IUPAC Name]
5-Chloro-6-fluoro-1H-benzotriazole [French] [ACD/IUPAC Name]
6-chloro-5-fluoro-1H-1,2,3-benzotriazole
6-Chloro-5-fluoro-1H-benzo[d][1,2,3]triazole
99803-85-7 [RN]
[99803-85-7] [RN]
5-chloro-6-fluoro-1H-1,2,3-benzotriazole
5-CHLORO-6-FLUORO-2H-1,2,3-BENZOTRIAZOLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge1_001209 [DBID]
MFCD00173671 [DBID]
ZINC00152702 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 399.0±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 195.1±22.3 °C
    Index of Refraction: 1.683
    Molar Refractivity: 39.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.03
    ACD/BCF (pH 5.5): 20.32
    ACD/KOC (pH 5.5): 294.52
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 3.36
    ACD/KOC (pH 7.4): 48.77
    Polar Surface Area: 42 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 69.8±3.0 dyne/cm
    Molar Volume: 104.5±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) =  2.01
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  316.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  107.69  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000122  (Modified Grain method)
        Subcooled liquid VP: 0.000792 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):  1157
           log Kow used: 2.01 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7702.6 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Benzotriazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.27E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.380E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.01  (KowWin est)
      Log Kaw used:  -5.285  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.295
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.3265
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2065  (months      )
       Biowin4 (Primary Survey Model) :   3.4483  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2417
       Biowin6 (MITI Non-Linear Model):   0.0017
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2430
     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):  0.106 Pa (0.000792 mm Hg)
      Log Koa (Koawin est  ): 7.295
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.84E-005 
           Octanol/air (Koa) model:  4.84E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00103 
           Mackay model           :  0.00227 
           Octanol/air (Koa) model:  0.000387 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.2947 E-12 cm3/molecule-sec
          Half-Life =    36.296 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00165 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2668
          Log Koc:  3.426 
    
     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 = 0.849 (BCF = 7.065)
           log Kow used: 2.01 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       6040  hours   (251.7 days)
        Half-Life from Model Lake :   6.6E+004  hours   (2750 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.26  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.16  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.72            871          1000       
       Water     24.8            1.44e+003    1000       
       Soil      74.4            2.88e+003    1000       
       Sediment  0.0992          1.3e+004     0          
         Persistence Time: 1.6e+003 hr
    
    
    
    
                        

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