ChemSpider 2D Image | MFCD03223622 | C22H18ClN3S

MFCD03223622

  • Molecular FormulaC22H18ClN3S
  • Average mass391.916 Da
  • Monoisotopic mass391.091003 Da
  • ChemSpider ID1273624

More details:

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

3-(Benzylsulfanyl)-5-(4-chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole [ACD/IUPAC Name]
3-(Benzylsulfanyl)-5-(4-chlorophényl)-4-(4-méthylphényl)-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
3-(Benzylsulfanyl)-5-(4-chlorphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-(benzylthio)-5-(4-chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole
4H-1,2,4-Triazole, 3-(4-chlorophenyl)-4-(4-methylphenyl)-5-[(phenylmethyl)thio]- [ACD/Index Name]
MFCD03223622
3-benzylsulfanyl-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
3-Benzylsulfanyl-5-(4-chloro-phenyl)-4-p-tolyl-4H-[1,2,4]triazole
41401-20-1 [RN]
5-(4-chlorophenyl)-4-(4-methylphenyl)-3-(phenylmethylthio)-1,2,4-triazole
More...

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

ZINC01770749 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 580.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.7±32.9 °C
    Index of Refraction: 1.656
    Molar Refractivity: 116.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 8.06
    ACD/LogD (pH 5.5): 6.42
    ACD/BCF (pH 5.5): 44416.26
    ACD/KOC (pH 5.5): 73839.95
    ACD/LogD (pH 7.4): 6.42
    ACD/BCF (pH 7.4): 44416.99
    ACD/KOC (pH 7.4): 73841.16
    Polar Surface Area: 56 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 315.7±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) =  6.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-011  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  0.005269
       log Kow used: 6.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0032061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.957E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.81  (KowWin est)
  Log Kaw used:  -10.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5613
   Biowin2 (Non-Linear Model)     :   0.1001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0736  (months      )
   Biowin4 (Primary Survey Model) :   3.0533  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3551
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9677
 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):  4.24E-007 Pa (3.18E-009 mm Hg)
  Log Koa (Koawin est  ): 17.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08 
       Octanol/air (Koa) model:  4.72E+004 
   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 =  17.5077 E-12 cm3/molecule-sec
      Half-Life =     0.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.331 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    :  4.405E+007
      Log Koc:  7.644 

 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 = 4.542 (BCF = 3.487e+004)
       log Kow used: 6.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.412E+009  hours   (5.882E+007 days)
    Half-Life from Model Lake :  1.54E+010  hours   (6.417E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.74  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.000781        14.7         1000       
   Water     1.37            1.44e+003    1000       
   Soil      43.5            2.88e+003    1000       
   Sediment  55.1            1.3e+004     0          
     Persistence Time: 6.03e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement