ChemSpider 2D Image | 3-(2-Chloro-6-fluoro-benzylsulfanyl)-5-methyl-4-phenyl-4H-[1,2,4]triazole | C16H13ClFN3S

3-(2-Chloro-6-fluoro-benzylsulfanyl)-5-methyl-4-phenyl-4H-[1,2,4]triazole

  • Molecular FormulaC16H13ClFN3S
  • Average mass333.811 Da
  • Monoisotopic mass333.050262 Da
  • ChemSpider ID689544

More details:

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

3-(2-Chloro-6-fluoro-benzylsulfanyl)-5-methyl-4-phenyl-4H-[1,2,4]triazole
3-[(2-Chlor-6-fluorbenzyl)sulfanyl]-5-methyl-4-phenyl-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-[(2-Chloro-6-fluorobenzyl)sulfanyl]-5-methyl-4-phenyl-4H-1,2,4-triazole [ACD/IUPAC Name]
3-[(2-Chloro-6-fluorobenzyl)sulfanyl]-5-méthyl-4-phényl-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 3-[[(2-chloro-6-fluorophenyl)methyl]thio]-5-methyl-4-phenyl- [ACD/Index Name]
5-[(6-chloro-2-fluorophenyl)methylthio]-3-methyl-4-phenyl-1,2,4-triazole

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

BAS 02071273 [DBID]
ZINC00287593 [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: 501.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.2±32.9 °C
Index of Refraction: 1.644
Molar Refractivity: 90.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1871.81
ACD/KOC (pH 5.5): 7653.54
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1872.09
ACD/KOC (pH 7.4): 7654.71
Polar Surface Area: 56 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 250.7±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-006 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):  0.2573
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.251E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -9.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2210
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7951  (months      )
   Biowin4 (Primary Survey Model) :   3.1506  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2059
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4906
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 14.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  83.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0018 E-12 cm3/molecule-sec
      Half-Life =     0.823 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.968E+006
      Log Koc:  6.294 

 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 = 3.338 (BCF = 2180)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.558E+007  hours   (3.566E+006 days)
    Half-Life from Model Lake : 9.336E+008  hours   (3.89E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.88e-005       19.7         1000       
   Water     5.16            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  26.3            1.3e+004     0          
     Persistence Time: 3.84e+003 hr

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