ChemSpider 2D Image | 3,5-Dimethyl-1-(methylsulfonyl)-1H-pyrazole | C6H10N2O2S

3,5-Dimethyl-1-(methylsulfonyl)-1H-pyrazole

  • Molecular FormulaC6H10N2O2S
  • Average mass174.221 Da
  • Monoisotopic mass174.046295 Da
  • ChemSpider ID3338598

More details:






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

1H-Pyrazole, 3,5-dimethyl-1-(methylsulfonyl)- [ACD/Index Name]
3,5-Dimethyl-1-(methylsulfonyl)-1H-pyrazol [German] [ACD/IUPAC Name]
3,5-Dimethyl-1-(methylsulfonyl)-1H-pyrazole [ACD/IUPAC Name]
3,5-Diméthyl-1-(méthylsulfonyl)-1H-pyrazole [French] [ACD/IUPAC Name]
13658-75-8 [RN]
1-Methanesulfonyl-3,5-dimethyl-1H-pyrazole
3,5-dimethyl-1-(methylsulfonyl)pyrazole
3,5-dimethyl-1-methylsulfonylpyrazole
MFCD00588054

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 311.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.3±3.0 kJ/mol
    Flash Point: 142.3±28.7 °C
    Index of Refraction: 1.570
    Molar Refractivity: 43.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.68
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 4.15
    ACD/KOC (pH 5.5): 96.32
    ACD/LogD (pH 7.4): 1.12
    ACD/BCF (pH 7.4): 4.15
    ACD/KOC (pH 7.4): 96.32
    Polar Surface Area: 60 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 43.6±7.0 dyne/cm
    Molar Volume: 133.7±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) =  0.42
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  292.70  (Adapted Stein & Brown method)
        Melting Pt (deg C):  93.69  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000622  (Modified Grain method)
        Subcooled liquid VP: 0.00287 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):  2.556e+004
           log Kow used: 0.42 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.929e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.40E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.578E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.42  (KowWin est)
      Log Kaw used:  -6.582  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.002
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7739
       Biowin2 (Non-Linear Model)     :   0.8441
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6645  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4593  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2854
       Biowin6 (MITI Non-Linear Model):   0.1481
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0825
     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):  0.383 Pa (0.00287 mm Hg)
      Log Koa (Koawin est  ): 7.002
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.84E-006 
           Octanol/air (Koa) model:  2.47E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000283 
           Mackay model           :  0.000627 
           Octanol/air (Koa) model:  0.000197 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 201.3328 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.638 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000455 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  23.39
          Log Koc:  1.369 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.42 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.208E+005  hours   (5031 days)
        Half-Life from Model Lake : 1.317E+006  hours   (5.489E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.0477          1.28         1000       
       Water     48.2            900          1000       
       Soil      51.7            1.8e+003     1000       
       Sediment  0.0949          8.1e+003     0          
         Persistence Time: 760 hr
    
    
    
    
                        

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