ChemSpider 2D Image | 6-{[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]sulfonyl}-3-methyl-1,3-benzoxazol-2(3H)-one | C19H20ClN3O4S

6-{[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]sulfonyl}-3-methyl-1,3-benzoxazol-2(3H)-one

  • Molecular FormulaC19H20ClN3O4S
  • Average mass421.898 Da
  • Monoisotopic mass421.086304 Da
  • ChemSpider ID2255789

More details:

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

2(3H)-Benzoxazolone, 6-[[4-(5-chloro-2-methylphenyl)-1-piperazinyl]sulfonyl]-3-methyl- [ACD/Index Name]
6-{[4-(5-Chlor-2-methylphenyl)-1-piperazinyl]sulfonyl}-3-methyl-1,3-benzoxazol-2(3H)-on [German] [ACD/IUPAC Name]
6-{[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]sulfonyl}-3-methyl-1,3-benzoxazol-2(3H)-one [ACD/IUPAC Name]
6-{[4-(5-Chloro-2-méthylphényl)-1-pipérazinyl]sulfonyl}-3-méthyl-1,3-benzoxazol-2(3H)-one [French] [ACD/IUPAC Name]
6-{[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl}-3-methyl-1,3-benzoxazol-2(3H)-one
6-[4-(5-chloro-2-methyl-phenyl)piperazino]sulfonyl-3-methyl-1,3-benzoxazol-2-one
GNF-PF-3923

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

MLS000092349 [DBID]
SMR000027426 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 614.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.3±34.3 °C
Index of Refraction: 1.642
Molar Refractivity: 106.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 193.74
ACD/KOC (pH 5.5): 1488.17
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 203.52
ACD/KOC (pH 7.4): 1563.26
Polar Surface Area: 79 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 295.9±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-012  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  6.558
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  585.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -11.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2932
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6839  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9108  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5012
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0793
 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):  5.32E-008 Pa (3.99E-010 mm Hg)
  Log Koa (Koawin est  ): 14.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.4 
       Octanol/air (Koa) model:  31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 357.9326 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.516 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 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    :  1.034E+004
      Log Koc:  4.015 

 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 = 1.584 (BCF = 38.35)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.644E+009  hours   (2.768E+008 days)
    Half-Life from Model Lake : 7.248E+010  hours   (3.02E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.00123         0.699        1000       
   Water     7.46            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  0.195           3.89e+004    0          
     Persistence Time: 5.78e+003 hr

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