ChemSpider 2D Image | 2-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-{4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl}ethanone | C18H23N3O5S

2-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-{4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl}ethanone

  • Molecular FormulaC18H23N3O5S
  • Average mass393.457 Da
  • Monoisotopic mass393.135834 Da
  • ChemSpider ID7711180

More details:

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

2-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-{4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl}ethanon [German] [ACD/IUPAC Name]
2-(3,5-Dimethyl-1,2-oxazol-4-yl)-1-{4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl}ethanone [ACD/IUPAC Name]
2-(3,5-Diméthyl-1,2-oxazol-4-yl)-1-{4-[(4-méthoxyphényl)sulfonyl]-1-pipérazinyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(3,5-dimethyl-4-isoxazolyl)-1-[4-[(4-methoxyphenyl)sulfonyl]-1-piperazinyl]- [ACD/Index Name]
1099760-80-1 [RN]
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-{4-[(4-methoxyphenyl)sulfonyl]piperazin-1-yl}ethanone
2-(3,5-dimethyl-4-isoxazolyl)-1-{4-[(4-methoxyphenyl)sulfonyl]piperazino}-1-ethanone
2-(3,5-Dimethyl-isoxazol-4-yl)-1-[4-(4-methoxy-benzenesulfonyl)-piperazin-1-yl]-ethanone

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

ZINC08304904 [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: 623.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 330.9±34.3 °C
    Index of Refraction: 1.579
    Molar Refractivity: 99.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 16.25
    ACD/KOC (pH 5.5): 256.08
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.25
    ACD/KOC (pH 7.4): 256.08
    Polar Surface Area: 101 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 300.4±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-011  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  309.2
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  357.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.956E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -14.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0663
   Biowin2 (Non-Linear Model)     :   0.9836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9928  (months      )
   Biowin4 (Primary Survey Model) :   3.3570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0029
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3605
 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):  5.84E-007 Pa (4.38E-009 mm Hg)
  Log Koa (Koawin est  ): 15.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14 
       Octanol/air (Koa) model:  1.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.2880 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.898E+004
      Log Koc:  4.591 

 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 = 0.234 (BCF = 1.716)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.175E+013  hours   (9.062E+011 days)
    Half-Life from Model Lake : 2.373E+014  hours   (9.886E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.64e-007       4.19         1000       
   Water     40.2            1.44e+003    1000       
   Soil      59.7            2.88e+003    1000       
   Sediment  0.091           1.3e+004     0          
     Persistence Time: 1.35e+003 hr

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