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Search term: MF = 'C_{22}H_{19}ClN_{4}O_{2}S'
ChemSpider 2D Image | [4-(1,3-Benzothiazol-2-yl)-1-piperazinyl][3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone | C22H19ClN4O2S

[4-(1,3-Benzothiazol-2-yl)-1-piperazinyl][3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

  • Molecular FormulaC22H19ClN4O2S
  • Average mass438.930 Da
  • Monoisotopic mass438.091736 Da
  • ChemSpider ID575295

More details:

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

[4-(1,3-Benzothiazol-2-yl)-1-piperazinyl][3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone [ACD/IUPAC Name]
[4-(1,3-Benzothiazol-2-yl)-1-pipérazinyl][3-(2-chlorophényl)-5-méthyl-1,2-oxazol-4-yl]méthanone [French] [ACD/IUPAC Name]
[4-(1,3-Benzothiazol-2-yl)-1-piperazinyl][3-(2-chlorphenyl)-5-methyl-1,2-oxazol-4-yl]methanon [German] [ACD/IUPAC Name]
Methanone, [4-(2-benzothiazolyl)-1-piperazinyl][3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]- [ACD/Index Name]
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl][3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
2-(4-{[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}-1-piperazinyl)-1,3-benzothiazole
690990-99-9 [RN]

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

MLS000077835 [DBID]
SMR000042074 [DBID]
ZINC02211639 [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: 656.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.6±3.0 kJ/mol
    Flash Point: 350.6±34.3 °C
    Index of Refraction: 1.674
    Molar Refractivity: 118.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 218.09
    ACD/KOC (pH 5.5): 1480.36
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 312.89
    ACD/KOC (pH 7.4): 2123.83
    Polar Surface Area: 91 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 316.1±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-013  (Modified Grain method)
    Subcooled liquid VP: 6.83E-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):  0.2283
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.655E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -16.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4157
   Biowin2 (Non-Linear Model)     :   0.0149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6387  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8980  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3596
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8242
 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):  9.11E-009 Pa (6.83E-011 mm Hg)
  Log Koa (Koawin est  ): 21.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  329 
       Octanol/air (Koa) model:  6.4E+008 
   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 = 256.0134 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.979E+006
      Log Koc:  6.697 

 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 = 2.802 (BCF = 634.5)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.684E+015  hours   (1.535E+014 days)
    Half-Life from Model Lake : 4.018E+016  hours   (1.674E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       1.22e-008       1            1000       
   Water     3.52            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  6.05            3.89e+004    0          
     Persistence Time: 8.64e+003 hr

    Click to predict properties on the Chemicalize site


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