ChemSpider 2D Image | 6-[[4-(3-methylphenyl)-5-(propan-2-ylthio)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione | C17H19N5O2S

6-[[4-(3-methylphenyl)-5-(propan-2-ylthio)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione

  • Molecular FormulaC17H19N5O2S
  • Average mass357.430 Da
  • Monoisotopic mass357.125946 Da
  • ChemSpider ID3741222

More details:

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

2,4(1H,3H)-Pyrimidinedione, 6-[[5-[(1-methylethyl)thio]-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl]- [ACD/Index Name]
6-[[4-(3-methylphenyl)-5-(propan-2-ylthio)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
6-{[5-(Isopropylsulfanyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-{[5-(Isopropylsulfanyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-{[5-(Isopropylsulfanyl)-4-(3-méthylphényl)-4H-1,2,4-triazol-3-yl]méthyl}-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-((5-(isopropylthio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione
6-[[4-(3-methylphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
852047-34-8 [RN]

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

MLS000102070 [DBID]
SMR000016528 [DBID]
ZINC04061361 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.692
    Molar Refractivity: 98.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.74
    ACD/KOC (pH 5.5): 440.51
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 25.54
    ACD/KOC (pH 7.4): 323.80
    Polar Surface Area: 114 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 256.8±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-014  (Modified Grain method)
    Subcooled liquid VP: 1.41E-011 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):  15.44
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.224E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -16.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6867
   Biowin2 (Non-Linear Model)     :   0.2865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2596  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1950  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3762
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4377
 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):  1.88E-009 Pa (1.41E-011 mm Hg)
  Log Koa (Koawin est  ): 19.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+003 
       Octanol/air (Koa) model:  9.38E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7286 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.807 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.073E+005
      Log Koc:  5.031 

 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 = 1.607 (BCF = 40.43)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.727E+015  hours   (7.195E+013 days)
    Half-Life from Model Lake : 1.884E+016  hours   (7.849E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       5.9e-007        4.56         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.292           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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