ChemSpider 2D Image | 4-Benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-(2-thienyl)-4H-1,2,4-triazole | C20H16ClN3S2

4-Benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-(2-thienyl)-4H-1,2,4-triazole

  • Molecular FormulaC20H16ClN3S2
  • Average mass397.944 Da
  • Monoisotopic mass397.047424 Da
  • ChemSpider ID17180691

More details:






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

4-Benzyl-3-[(2-chlorbenzyl)sulfanyl]-5-(2-thienyl)-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
4-Benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-(2-thienyl)-4H-1,2,4-triazole [ACD/IUPAC Name]
4-Benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-(2-thiényl)-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-(thiophen-2-yl)-4H-1,2,4-triazole
4-Benzyl-3-[(2-Chlorobenzyl)sulfanyl]-5-Thiophen-2-Yl-4h-1,2,4-Triazole
4H-1,2,4-Triazole, 3-[[(2-chlorophenyl)methyl]thio]-4-(phenylmethyl)-5-(2-thienyl)- [ACD/Index Name]
3-(2-chlorobenzylthio)-4-benzyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
TT1

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

Density: 1.3±0.1 g/cm3
Boiling Point: 605.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 319.9±34.3 °C
Index of Refraction: 1.694
Molar Refractivity: 114.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14534.89
ACD/KOC (pH 5.5): 33192.28
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14535.46
ACD/KOC (pH 7.4): 33193.59
Polar Surface Area: 84 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 299.0±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-011  (Modified Grain method)
    Subcooled liquid VP: 3.43E-009 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):  0.007692
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0079137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -8.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5038
   Biowin2 (Non-Linear Model)     :   0.0542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1352  (months      )
   Biowin4 (Primary Survey Model) :   3.1132  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4783
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5078
 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):  4.57E-007 Pa (3.43E-009 mm Hg)
  Log Koa (Koawin est  ): 14.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56 
       Octanol/air (Koa) model:  117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3913 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.72E+007
      Log Koc:  7.434 

 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 = 4.361 (BCF = 2.294e+004)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.115E+006  hours   (2.548E+005 days)
    Half-Life from Model Lake : 6.671E+007  hours   (2.78E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       0.0426          8.18         1000       
   Water     1.72            1.44e+003    1000       
   Soil      37.8            2.88e+003    1000       
   Sediment  60.4            1.3e+004     0          
     Persistence Time: 4.97e+003 hr




                    

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