ChemSpider 2D Image | 1-{4-[(4-Chlorophenyl)sulfonyl]-2-(2-methylphenyl)-1,3-oxazol-5-yl}-4-methylpiperazine | C21H22ClN3O3S

1-{4-[(4-Chlorophenyl)sulfonyl]-2-(2-methylphenyl)-1,3-oxazol-5-yl}-4-methylpiperazine

  • Molecular FormulaC21H22ClN3O3S
  • Average mass431.936 Da
  • Monoisotopic mass431.107025 Da
  • ChemSpider ID1045171

More details:

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

1-{4-[(4-Chlorophenyl)sulfonyl]-2-(2-methylphenyl)-1,3-oxazol-5-yl}-4-methylpiperazine [ACD/IUPAC Name]
1-{4-[(4-Chlorophényl)sulfonyl]-2-(2-méthylphényl)-1,3-oxazol-5-yl}-4-méthylpipérazine [French] [ACD/IUPAC Name]
1-{4-[(4-Chlorphenyl)sulfonyl]-2-(2-methylphenyl)-1,3-oxazol-5-yl}-4-methylpiperazin [German] [ACD/IUPAC Name]
Piperazine, 1-[4-[(4-chlorophenyl)sulfonyl]-2-(2-methylphenyl)-5-oxazolyl]-4-methyl- [ACD/Index Name]
1-[4-(4-chlorobenzenesulfonyl)-2-(2-methylphenyl)-1,3-oxazol-5-yl]-4-methylpiperazine
1-[4-(4-Chloro-benzenesulfonyl)-2-o-tolyl-oxazol-5-yl]-4-methyl-piperazine
1-[4-[(4-chlorophenyl)sulfonyl]-2-(2-methylphenyl)-1,3-oxazol-5-yl]-4-methylpiperazine
4-((4-chlorophenyl)sulfonyl)-5-(4-methylpiperazin-1-yl)-2-(o-tolyl)oxazole
4-(4-chlorophenyl)sulfonyl-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-1,3-oxazole
823828-56-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 615.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 326.1±34.3 °C
Index of Refraction: 1.603
Molar Refractivity: 113.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 19.49
ACD/KOC (pH 5.5): 133.48
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 256.98
ACD/KOC (pH 7.4): 1759.97
Polar Surface Area: 75 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 330.6±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-012  (Modified Grain method)
    Subcooled liquid VP: 7.89E-010 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):  18.45
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.127E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -14.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0036
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4536  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4147  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5499
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4107
 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):  1.05E-007 Pa (7.89E-010 mm Hg)
  Log Koa (Koawin est  ): 17.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.5 
       Octanol/air (Koa) model:  2.26E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.6826 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.977E+005
      Log Koc:  5.600 

 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 = 2.031 (BCF = 107.4)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.29E+013  hours   (5.377E+011 days)
    Half-Life from Model Lake : 1.408E+014  hours   (5.865E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       3.04e-007       2.08         1000       
   Water     4.7             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.588           3.89e+004    0          
     Persistence Time: 7.65e+003 hr

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