ChemSpider 2D Image | 3-[(4-Methylbenzyl)thio]-1H-1,2,4-triazole | C10H11N3S

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

  • Molecular FormulaC10H11N3S
  • Average mass205.279 Da
  • Monoisotopic mass205.067368 Da
  • ChemSpider ID627553

More details:

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

1H-1,2,4-triazole, 3-[[(4-methylphenyl)methyl]thio]-
1H-1,2,4-Triazole, 5-[[(4-methylphenyl)methyl]thio]- [ACD/Index Name]
3-[(4-methylbenzyl)sulfanyl]-1H-1,2,4-triazole
3-[(4-Methylbenzyl)sulfanyl]-4H-1,2,4-triazole
3-[(4-Methylbenzyl)thio]-1H-1,2,4-triazole
3-{[(4-methylphenyl)methyl]sulfanyl}-1H-1,2,4-triazole
302804-66-6 [RN]
4H-1,2,4-triazole, 3-[[(4-methylphenyl)methyl]thio]-
5-[(4-Methylbenzyl)sulfanyl]-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
5-[(4-Methylbenzyl)sulfanyl]-1H-1,2,4-triazole [ACD/IUPAC Name]
More...

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

AF-399/13428735 [DBID]
AIDS225015 [DBID]
AIDS-225015 [DBID]
EU-0004527 [DBID]
MFCD01568301 [DBID]
ZINC00118885 [DBID]
ZINC01405912 [DBID]
ZINC07603455 [DBID]
  • Miscellaneous

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

Density: 1.3±0.1 g/cm3
Boiling Point: 402.1±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 197.0±29.6 °C
Index of Refraction: 1.637
Molar Refractivity: 58.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.80
ACD/KOC (pH 5.5): 413.99
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.28
ACD/KOC (pH 7.4): 407.30
Polar Surface Area: 67 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 162.3±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-006  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  230.6
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  362.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.057E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -6.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7045
   Biowin2 (Non-Linear Model)     :   0.6617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1283
   Biowin6 (MITI Non-Linear Model):   0.0680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0202
 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):  0.00501 Pa (3.76E-005 mm Hg)
  Log Koa (Koawin est  ): 9.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000598 
       Octanol/air (Koa) model:  0.000661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0212 
       Mackay model           :  0.0457 
       Octanol/air (Koa) model:  0.0502 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2675 E-12 cm3/molecule-sec
      Half-Life =     0.750 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0334 (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 = 1.330 (BCF = 21.36)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.113E+005  hours   (8804 days)
    Half-Life from Model Lake : 2.305E+006  hours   (9.605E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.0312          18           1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.162           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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