ChemSpider 2D Image | [3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl](3-methyl-1-piperidinyl)methanone | C17H19ClN2O2

[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl](3-methyl-1-piperidinyl)methanone

  • Molecular FormulaC17H19ClN2O2
  • Average mass318.798 Da
  • Monoisotopic mass318.113495 Da
  • ChemSpider ID2367414

More details:

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

[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl](3-methyl-1-piperidinyl)methanone [ACD/IUPAC Name]
[3-(2-Chlorophényl)-5-méthyl-1,2-oxazol-4-yl](3-méthyl-1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl](3-methylpiperidin-1-yl)methanone
[3-(2-Chlorphenyl)-5-methyl-1,2-oxazol-4-yl](3-methyl-1-piperidinyl)methanon [German] [ACD/IUPAC Name]
Methanone, [3-(2-chlorophenyl)-5-methyl-4-isoxazolyl](3-methyl-1-piperidinyl)- [ACD/Index Name]
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3-methylpiperidin-1-yl)methanone
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
[3-(2-Chloro-phenyl)-5-methyl-isoxazol-4-yl]-(3-methyl-piperidin-1-yl)-methanone
1-{[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}-3-methylpiperidine
1-{[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}-3-methylpiperidine
More...

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

AG-690/37071224 [DBID]
BAS 00628967 [DBID]
EU-0069024 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 491.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 251.2±28.7 °C
    Index of Refraction: 1.562
    Molar Refractivity: 85.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 287.61
    ACD/KOC (pH 5.5): 2002.73
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 287.61
    ACD/KOC (pH 7.4): 2002.73
    Polar Surface Area: 46 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 264.1±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-008  (Modified Grain method)
    Subcooled liquid VP: 8.05E-007 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):  6.796
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.056E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -9.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6782
   Biowin2 (Non-Linear Model)     :   0.4340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1590  (months      )
   Biowin4 (Primary Survey Model) :   3.3593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0626
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4077
 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):  0.000107 Pa (8.05E-007 mm Hg)
  Log Koa (Koawin est  ): 13.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.028 
       Octanol/air (Koa) model:  2.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.502 
       Mackay model           :  0.691 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5737 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.597 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.283E+004
      Log Koc:  4.798 

 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 = 2.137 (BCF = 137.1)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+008  hours   (4.509E+006 days)
    Half-Life from Model Lake : 1.181E+009  hours   (4.919E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.000109        6.33         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement