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ChemSpider 2D Image | 5-Benzyl-4-(2,4-dimethyl-phenyl)-4H-[1,2,4]triazole-3-thiol | C17H17N3S

5-Benzyl-4-(2,4-dimethyl-phenyl)-4H-[1,2,4]triazole-3-thiol

  • Molecular FormulaC17H17N3S
  • Average mass295.402 Da
  • Monoisotopic mass295.114319 Da
  • ChemSpider ID1760600

More details:

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

3H-1,2,4-Triazole-3-thione, 4-(2,4-dimethylphenyl)-2,4-dihydro-5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-4-(2,4-dimethylphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-thion [German] [ACD/IUPAC Name]
5-Benzyl-4-(2,4-dimethylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [ACD/IUPAC Name]
5-Benzyl-4-(2,4-diméthylphényl)-2,4-dihydro-3H-1,2,4-triazole-3-thione [French] [ACD/IUPAC Name]
5-Benzyl-4-(2,4-dimethyl-phenyl)-4H-[1,2,4]triazole-3-thiol
4-(2,4-dimethylphenyl)-5-benzyl-1,2,4-triazole-3-thiol
519152-02-4 [RN]
MFCD02246717 [MDL number]

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

ZINC03239390 [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: 432.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.2±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 90.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 65.37
ACD/KOC (pH 5.5): 617.41
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 3.32
ACD/KOC (pH 7.4): 31.33
Polar Surface Area: 60 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 247.9±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-010  (Modified Grain method)
    Subcooled liquid VP: 1.95E-008 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):  0.04121
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.726E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -5.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1092
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0529
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1424
 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):  2.6E-006 Pa (1.95E-008 mm Hg)
  Log Koa (Koawin est  ): 11.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  0.0798 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.865 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.4208 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.124 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.042E+004
      Log Koc:  4.018 

 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 = 4.260 (BCF = 1.819e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4863  hours   (202.6 days)
    Half-Life from Model Lake :  5.32E+004  hours   (2216 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.0156          0.971        1000       
   Water     2.75            900          1000       
   Soil      31.6            1.8e+003     1000       
   Sediment  65.6            8.1e+003     0          
     Persistence Time: 2.84e+003 hr

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