ChemSpider 2D Image | [3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl](1-piperidinyl)methanone | C15H17ClN2O2

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

  • Molecular FormulaC15H17ClN2O2
  • Average mass292.761 Da
  • Monoisotopic mass292.097870 Da
  • ChemSpider ID2410061

More details:

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

[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl](1-piperidinyl)methanone [ACD/IUPAC Name]
[3-(4-Chlorophényl)-4,5-dihydro-1,2-oxazol-5-yl](1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
[3-(4-Chloro-phenyl)-4,5-dihydro-isoxazol-5-yl]-piperidin-1-yl-methanone
[3-(4-Chlorphenyl)-4,5-dihydro-1,2-oxazol-5-yl](1-piperidinyl)methanon [German] [ACD/IUPAC Name]
Methanone, [3-(4-chlorophenyl)-4,5-dihydro-5-isoxazolyl]-1-piperidinyl- [ACD/Index Name]
[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl](piperidin-1-yl)methanone
[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-piperidin-1-ylmethanone
1-{[3-(4-chlorophenyl)-4,5-dihydro-5-isoxazolyl]carbonyl}piperidine
725697-55-2 [RN]
AC1MKJCB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43211273 [DBID]
BAS 09529370 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 455.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.3±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 77.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.89
ACD/KOC (pH 5.5): 821.98
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.89
ACD/KOC (pH 7.4): 821.98
Polar Surface Area: 42 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 217.2±7.0 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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-007  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  45.49
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.457E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -7.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6359
   Biowin2 (Non-Linear Model)     :   0.3840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1376
   Biowin6 (MITI Non-Linear Model):   0.0296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1964
 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):  0.000591 Pa (4.43E-006 mm Hg)
  Log Koa (Koawin est  ): 10.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00508 
       Octanol/air (Koa) model:  0.018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.155 
       Mackay model           :  0.289 
       Octanol/air (Koa) model:  0.59 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3786 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.511E+004
      Log Koc:  4.741 

 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 = 1.530 (BCF = 33.88)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.78E+006  hours   (1.575E+005 days)
    Half-Life from Model Lake : 4.124E+007  hours   (1.718E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.0025          7.69         1000       
   Water     13.3            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.243           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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