ChemSpider 2D Image | 5-[(3-Chlorobenzyl)sulfanyl]-1H-1,2,4-triazole | C9H8ClN3S

5-[(3-Chlorobenzyl)sulfanyl]-1H-1,2,4-triazole

  • Molecular FormulaC9H8ClN3S
  • Average mass225.698 Da
  • Monoisotopic mass225.012741 Da
  • ChemSpider ID594805

More details:






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

1H-1,2,4-Triazole, 5-[[(3-chlorophenyl)methyl]thio]- [ACD/Index Name]
5-[(3-Chlorbenzyl)sulfanyl]-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
5-[(3-Chlorobenzyl)sulfanyl]-1H-1,2,4-triazole [ACD/IUPAC Name]
5-[(3-Chlorobenzyl)sulfanyl]-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1H-1,2,4-triazole, 3-[[(3-chlorophenyl)methyl]thio]-
3-(3-Chloro-benzylsulfanyl)-4H-[1,2,4]triazole
3-[(3-chlorobenzyl)sulfanyl]-4H-1,2,4-triazole
3-[(3-chlorobenzyl)thio]-1H-1,2,4-triazole
307545-25-1 [RN]
5-[(3-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15285161 [DBID]
AIDS225008 [DBID]
AIDS-225008 [DBID]
ZINC00048684 [DBID]
ZINC05737228 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 420.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 208.1±29.3 °C
Index of Refraction: 1.665
Molar Refractivity: 58.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.29
ACD/KOC (pH 5.5): 646.65
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.12
ACD/KOC (pH 7.4): 633.88
Polar Surface Area: 67 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 72.5±5.0 dyne/cm
Molar Volume: 157.5±5.0 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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-006  (Modified Grain method)
    Subcooled liquid VP: 2.54E-005 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):  148.8
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  271.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.533E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -6.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4577
   Biowin2 (Non-Linear Model)     :   0.0987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4938  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0323
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0507
 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):  0.00339 Pa (2.54E-005 mm Hg)
  Log Koa (Koawin est  ): 9.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000886 
       Octanol/air (Koa) model:  0.00121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.031 
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  0.0885 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3382 E-12 cm3/molecule-sec
      Half-Life =     0.943 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.829E+004
      Log Koc:  4.262 

 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 = 1.404 (BCF = 25.38)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.307E+005  hours   (1.378E+004 days)
    Half-Life from Model Lake : 3.607E+006  hours   (1.503E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.0212          22.6         1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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