ChemSpider 2D Image | (3,5-Dimethyl-1,2-oxazol-4-yl)[4-(2-fluorphenyl)piperazin-1-yl]methanon | C16H18FN3O2

(3,5-Dimethyl-1,2-oxazol-4-yl)[4-(2-fluorphenyl)piperazin-1-yl]methanon

  • Molecular FormulaC16H18FN3O2
  • Average mass303.331 Da
  • Monoisotopic mass303.138306 Da
  • ChemSpider ID3993291

More details:

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

(3,5-Dimethyl-1,2-oxazol-4-yl)[4-(2-fluorophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(3,5-Diméthyl-1,2-oxazol-4-yl)[4-(2-fluorophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(3,5-Dimethyl-1,2-oxazol-4-yl)[4-(2-fluorphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(3,5-Dimethyl-1,2-oxazol-4-yl)[4-(2-fluorphenyl)piperazin-1-yl]methanon
849183-31-9 [RN]
Methanone, (3,5-dimethyl-4-isoxazolyl)[4-(2-fluorophenyl)-1-piperazinyl]- [ACD/Index Name]
(3,5-dimethyl-1,2-oxazol-4-yl)[4-(2-fluorophenyl)piperazin-1-yl]methanone
(3,5-DIMETHYL-4-ISOXAZOLYL)[4-(2-FLUOROPHENYL)-1-PIPERAZINYL]METHANONE
(3,5-Dimethyl-isoxazol-4-yl)-[4-(2-fluoro-phenyl)-piperazin-1-yl]-methanone
1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4-(2-fluorophenyl)piperazine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 496.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.3±28.7 °C
Index of Refraction: 1.571
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.71
ACD/KOC (pH 5.5): 283.23
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.71
ACD/KOC (pH 7.4): 283.24
Polar Surface Area: 50 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 242.6±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-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):  247.9
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1594.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.206E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -11.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0926
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6632  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2039  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0636
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4120
 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  ): 13.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00508 
       Octanol/air (Koa) model:  5.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.155 
       Mackay model           :  0.289 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6279 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.227 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    :  5926
      Log Koc:  3.773 

 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 = 0.811 (BCF = 6.465)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.355E+009  hours   (3.898E+008 days)
    Half-Life from Model Lake : 1.021E+011  hours   (4.252E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       6.33e-007       2.45         1000       
   Water     24.5            4.32e+003    1000       
   Soil      75.4            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.9e+003 hr

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