ChemSpider 2D Image | [4-(5-Chloro-2-methylphenyl)-1-piperazinyl](3-methyl-1,2-oxazol-5-yl)methanone | C16H18ClN3O2

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

  • Molecular FormulaC16H18ClN3O2
  • Average mass319.786 Da
  • Monoisotopic mass319.108765 Da
  • ChemSpider ID10988647

More details:

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

[4-(5-Chlor-2-methylphenyl)-1-piperazinyl](3-methyl-1,2-oxazol-5-yl)methanon [German] [ACD/IUPAC Name]
[4-(5-Chloro-2-methylphenyl)-1-piperazinyl](3-methyl-1,2-oxazol-5-yl)methanone [ACD/IUPAC Name]
[4-(5-Chloro-2-méthylphényl)-1-pipérazinyl](3-méthyl-1,2-oxazol-5-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(5-chloro-2-methylphenyl)-1-piperazinyl](3-methyl-5-isoxazolyl)- [ACD/Index Name]
[4-(5-chloro-2-methylphenyl)piperazin-1-yl](3-methyl-1,2-oxazol-5-yl)methanone
[4-(5-Chloro-2-methyl-phenyl)-piperazin-1-yl]-(3-methyl-isoxazol-5-yl)-methanone
1-(5-chloro-2-methylphenyl)-4-[(3-methyl-5-isoxazolyl)carbonyl]piperazine
4-(5-chloro-2-methylphenyl)piperazinyl 3-methylisoxazol-5-yl ketone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 532.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.9±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.50
ACD/KOC (pH 5.5): 438.91
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.50
ACD/KOC (pH 7.4): 438.95
Polar Surface Area: 50 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 250.3±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-008  (Modified Grain method)
    Subcooled liquid VP: 1.32E-006 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):  134.8
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  393.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.770E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -11.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5271
   Biowin2 (Non-Linear Model)     :   0.1273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8272  (months      )
   Biowin4 (Primary Survey Model) :   3.0014  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0034
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8142
 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):  0.000176 Pa (1.32E-006 mm Hg)
  Log Koa (Koawin est  ): 13.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  12.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.381 
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.4543 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5686
      Log Koc:  3.755 

 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 = 0.962 (BCF = 9.158)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.517E+010  hours   (6.322E+008 days)
    Half-Life from Model Lake : 1.655E+011  hours   (6.897E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       8.36e-007       1.41         1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.097           1.3e+004     0          
     Persistence Time: 2.05e+003 hr

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