ChemSpider 2D Image | 1-Benzyl-4,6-dimethyl-3-(phenylsulfonyl)-2(1H)-pyridinone | C20H19NO3S

1-Benzyl-4,6-dimethyl-3-(phenylsulfonyl)-2(1H)-pyridinone

  • Molecular FormulaC20H19NO3S
  • Average mass353.435 Da
  • Monoisotopic mass353.108551 Da
  • ChemSpider ID1227770

More details:

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

1-Benzyl-4,6-dimethyl-3-(phenylsulfonyl)-2(1H)-pyridinon [German] [ACD/IUPAC Name]
1-Benzyl-4,6-dimethyl-3-(phenylsulfonyl)-2(1H)-pyridinone [ACD/IUPAC Name]
1-Benzyl-4,6-diméthyl-3-(phénylsulfonyl)-2(1H)-pyridinone [French] [ACD/IUPAC Name]
2(1H)-Pyridinone, 4,6-dimethyl-1-(phenylmethyl)-3-(phenylsulfonyl)- [ACD/Index Name]
3-(benzenesulfonyl)-1-benzyl-4,6-dimethyl-1,2-dihydropyridin-2-one
3-(benzenesulfonyl)-1-benzyl-4,6-dimethylpyridin-2-one
306977-13-9 [RN]
MFCD00974851 [MDL number]

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

Bionet1_002408 [DBID]
MLS000326251 [DBID]
SMR000170363 [DBID]
ZINC01401299 [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: 589.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 310.4±30.1 °C
    Index of Refraction: 1.620
    Molar Refractivity: 98.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 108.70
    ACD/KOC (pH 5.5): 998.03
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.70
    ACD/KOC (pH 7.4): 998.03
    Polar Surface Area: 63 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 280.1±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-011  (Modified Grain method)
    Subcooled liquid VP: 6.07E-009 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):  19.96
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.692 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -10.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0456
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5530  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1792
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4897
 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):  8.09E-007 Pa (6.07E-009 mm Hg)
  Log Koa (Koawin est  ): 13.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71 
       Octanol/air (Koa) model:  16.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.2133 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.968E+004
      Log Koc:  4.901 

 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 = 1.528 (BCF = 33.74)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.931E+009  hours   (1.638E+008 days)
    Half-Life from Model Lake : 4.288E+010  hours   (1.787E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.000466        0.636        1000       
   Water     13.4            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.24            8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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