ChemSpider 2D Image | 3-({[2-(4-Isopropylphenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-4-methyl-4H-1,2,4-triazole | C16H18N4S2

3-({[2-(4-Isopropylphenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-4-methyl-4H-1,2,4-triazole

  • Molecular FormulaC16H18N4S2
  • Average mass330.471 Da
  • Monoisotopic mass330.097290 Da
  • ChemSpider ID6174827

More details:






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

3-({[2-(4-Isopropylphenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-4-methyl-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-({[2-(4-Isopropylphenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-4-methyl-4H-1,2,4-triazole [ACD/IUPAC Name]
3-({[2-(4-Isopropylphényl)-1,3-thiazol-4-yl]méthyl}sulfanyl)-4-méthyl-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
Thiazole, 2-[4-(1-methylethyl)phenyl]-4-[[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl]- [ACD/Index Name]

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

ZINC06063626 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 523.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.1±32.9 °C
Index of Refraction: 1.681
Molar Refractivity: 96.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 283.16
ACD/KOC (pH 5.5): 1980.39
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 283.21
ACD/KOC (pH 7.4): 1980.73
Polar Surface Area: 97 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 256.0±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-009  (Modified Grain method)
    Subcooled liquid VP: 1.98E-007 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):  0.5787
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.314E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -9.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6449
   Biowin2 (Non-Linear Model)     :   0.2485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2859
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0639
 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):  2.64E-005 Pa (1.98E-007 mm Hg)
  Log Koa (Koawin est  ): 14.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  53.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.804 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9019 E-12 cm3/molecule-sec
      Half-Life =     0.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.889E+006
      Log Koc:  6.276 

 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 = 3.039 (BCF = 1094)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+008  hours   (5.441E+006 days)
    Half-Life from Model Lake : 1.425E+009  hours   (5.936E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       0.000354        15.2         1000       
   Water     8.78            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  14.8            8.1e+003     0          
     Persistence Time: 2.15e+003 hr




                    

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