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Search term: MF = 'C_{16}H_{15}N_{3}S'
ChemSpider 2D Image | 3-[(4-Methylbenzyl)sulfanyl]-1-phenyl-1H-1,2,4-triazole | C16H15N3S

3-[(4-Methylbenzyl)sulfanyl]-1-phenyl-1H-1,2,4-triazole

  • Molecular FormulaC16H15N3S
  • Average mass281.375 Da
  • Monoisotopic mass281.098663 Da
  • ChemSpider ID1399447

More details:

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

1H-1,2,4-Triazole, 3-[[(4-methylphenyl)methyl]thio]-1-phenyl- [ACD/Index Name]
3-[(4-Methylbenzyl)sulfanyl]-1-phenyl-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-[(4-Methylbenzyl)sulfanyl]-1-phenyl-1H-1,2,4-triazole [ACD/IUPAC Name]
3-[(4-Méthylbenzyl)sulfanyl]-1-phényl-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
3-(4-Methyl-benzylsulfanyl)-1-phenyl-1H-[1,2,4]triazole
3-[(4-methylbenzyl)thio]-1-phenyl-1H-1,2,4-triazole
3-[(4-methylphenyl)methylsulfanyl]-1-phenyl-1,2,4-triazole
511306-37-9 [RN]

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

AM-879/42240753 [DBID]
MLS000536924 [DBID]
SMR000143561 [DBID]
ZINC02124138 [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: 474.6±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 240.8±29.6 °C
    Index of Refraction: 1.644
    Molar Refractivity: 86.3±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): 4.19
    ACD/BCF (pH 5.5): 898.58
    ACD/KOC (pH 5.5): 4526.35
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 898.64
    ACD/KOC (pH 7.4): 4526.65
    Polar Surface Area: 56 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 46.7±7.0 dyne/cm
    Molar Volume: 238.5±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-008  (Modified Grain method)
    Subcooled liquid VP: 2.72E-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):  2.751
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.160E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -9.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7963
   Biowin2 (Non-Linear Model)     :   0.8005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0570
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2791
 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):  0.000363 Pa (2.72E-006 mm Hg)
  Log Koa (Koawin est  ): 13.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00827 
       Octanol/air (Koa) model:  10.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.23 
       Mackay model           :  0.398 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6548 E-12 cm3/molecule-sec
      Half-Life =     0.606 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.314 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.909E+005
      Log Koc:  5.839 

 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 = 2.688 (BCF = 487.4)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.82E+007  hours   (2.842E+006 days)
    Half-Life from Model Lake :  7.44E+008  hours   (3.1E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.000139        14.5         1000       
   Water     10.3            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  6.12            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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