ChemSpider 2D Image | 2-(4,6-Dimethyl-2-pyrimidinyl)-5-{[(4-methylphenyl)sulfanyl]methyl}-2,4-dihydro-3H-pyrazol-3-one | C17H18N4OS

2-(4,6-Dimethyl-2-pyrimidinyl)-5-{[(4-methylphenyl)sulfanyl]methyl}-2,4-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC17H18N4OS
  • Average mass326.416 Da
  • Monoisotopic mass326.120117 Da
  • ChemSpider ID2257726

More details:

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

2-(4,6-Dimethyl-2-pyrimidinyl)-5-{[(4-methylphenyl)sulfanyl]methyl}-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
2-(4,6-Dimethyl-2-pyrimidinyl)-5-{[(4-methylphenyl)sulfanyl]methyl}-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
2-(4,6-Diméthyl-2-pyrimidinyl)-5-{[(4-méthylphényl)sulfanyl]méthyl}-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2-(4,6-dimethyl-2-pyrimidinyl)-2,4-dihydro-5-[[(4-methylphenyl)thio]methyl]- [ACD/Index Name]
1-(4,6-dimethylpyrimidin-2-yl)-3-[(4-methylphenylthio)methyl]-2-pyrazolin-5-one
2-(4,6-dimethyl-2-pyrimidinyl)-5-{[(4-methylphenyl)thio]methyl}-2,4-dihydro-3H-pyrazol-3-one
2-(4,6-dimethylpyrimidin-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-4H-pyrazol-3-one
2-(4,6-dimethylpyrimidin-2-yl)-5-{[(4-methylphenyl)sulfanyl]methyl}-2,4-dihydro-3H-pyrazol-3-one
2-(4,6-dimethylpyrimidin-2-yl)-5-{[(4-methylphenyl)thio]methyl}-2,4-dihydro-3H-pyrazol-3-one
2-(4,6-Dimethyl-pyrimidin-2-yl)-5-p-tolylsulfanylmethyl-2,4-dihydro-pyrazol-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11216049 [DBID]
ZINC04487051 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 495.4±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.4±29.3 °C
    Index of Refraction: 1.664
    Molar Refractivity: 94.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 333.42
    ACD/KOC (pH 5.5): 2225.70
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 333.69
    ACD/KOC (pH 7.4): 2227.48
    Polar Surface Area: 84 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 254.8±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-010  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  1.291
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -7.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7562
   Biowin2 (Non-Linear Model)     :   0.5262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1712  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0243
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8504
 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):  5.03E-006 Pa (3.77E-008 mm Hg)
  Log Koa (Koawin est  ): 12.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.597 
       Octanol/air (Koa) model:  0.365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3119 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8383
      Log Koc:  3.923 

 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 = 2.747 (BCF = 558.1)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.128E+006  hours   (8.868E+004 days)
    Half-Life from Model Lake : 2.322E+007  hours   (9.674E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.0706          7.27         1000       
   Water     11.5            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  8.21            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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