ChemSpider 2D Image | 4-(2-Hydroxyethyl)-5-methyl-1-[(4-methylphenyl)sulfonyl]-1,2-dihydro-3H-pyrazol-3-one | C13H16N2O4S

4-(2-Hydroxyethyl)-5-methyl-1-[(4-methylphenyl)sulfonyl]-1,2-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC13H16N2O4S
  • Average mass296.342 Da
  • Monoisotopic mass296.083069 Da
  • ChemSpider ID1228413

More details:






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

3H-Pyrazol-3-one, 1,2-dihydro-4-(2-hydroxyethyl)-5-methyl-1-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
4-(2-Hydroxyethyl)-5-methyl-1-[(4-methylphenyl)sulfonyl]-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
4-(2-Hydroxyethyl)-5-methyl-1-[(4-methylphenyl)sulfonyl]-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-(2-Hydroxyéthyl)-5-méthyl-1-[(4-méthylphényl)sulfonyl]-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
4-(2-hydroxyethyl)-5-methyl-1-(4-methylbenzenesulfonyl)-2,3-dihydro-1H-pyrazol-3-one
860611-79-6 [RN]
MFCD04124173 [MDL number]

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

ZINC01402187 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.593
    Molar Refractivity: 74.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 25.93
    ACD/LogD (pH 7.4): -0.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.20
    Polar Surface Area: 95 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 220.2±3.0 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) =  0.10
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  518.12  (Adapted Stein & Brown method)
        Melting Pt (deg C):  221.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.17E-013  (Modified Grain method)
        Subcooled liquid VP: 5.2E-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):  519.8
           log Kow used: 0.10 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.1011e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.05E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.128E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.10  (KowWin est)
      Log Kaw used:  -13.607  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.707
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8199
       Biowin2 (Non-Linear Model)     :   0.6214
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6294  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4811  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2077
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1878
     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):  6.93E-009 Pa (5.2E-011 mm Hg)
      Log Koa (Koawin est  ): 13.707
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  433 
           Octanol/air (Koa) model:  12.5 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  35.2700 E-12 cm3/molecule-sec
          Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.639 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 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    :  179.1
          Log Koc:  2.253 
    
     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: 0.10 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.666E+012  hours   (6.941E+010 days)
        Half-Life from Model Lake : 1.817E+013  hours   (7.572E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  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       0.000208        2.46         1000       
       Water     45.6            900          1000       
       Soil      54.3            1.8e+003     1000       
       Sediment  0.0886          8.1e+003     0          
         Persistence Time: 983 hr
    
    
    
    
                        

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