ChemSpider 2D Image | [4-(2-Methoxy-phenyl)-piperazin-1-yl]-(5-p-tolyl-isoxazol-3-yl)-methanone | C22H23N3O3

[4-(2-Methoxy-phenyl)-piperazin-1-yl]-(5-p-tolyl-isoxazol-3-yl)-methanone

  • Molecular FormulaC22H23N3O3
  • Average mass377.436 Da
  • Monoisotopic mass377.173950 Da
  • ChemSpider ID932853

More details:

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

[4-(2-Methoxyphenyl)-1-piperazinyl][5-(4-methylphenyl)-1,2-oxazol-3-yl]methanon [German] [ACD/IUPAC Name]
[4-(2-Methoxyphenyl)-1-piperazinyl][5-(4-methylphenyl)-1,2-oxazol-3-yl]methanone [ACD/IUPAC Name]
[4-(2-Méthoxyphényl)-1-pipérazinyl][5-(4-méthylphényl)-1,2-oxazol-3-yl]méthanone [French] [ACD/IUPAC Name]
[4-(2-methoxyphenyl)-1-piperazinyl]-[5-(4-methylphenyl)-3-isoxazolyl]methanone
[4-(2-Methoxy-phenyl)-piperazin-1-yl]-(5-p-tolyl-isoxazol-3-yl)-methanone
Methanone, [4-(2-methoxyphenyl)-1-piperazinyl][5-(4-methylphenyl)-3-isoxazolyl]- [ACD/Index Name]
[4-(2-methoxyphenyl)piperazin-1-yl][5-(4-methylphenyl)-1,2-oxazol-3-yl]methanone
[4-(2-methoxyphenyl)piperazin-1-yl]-[5-(4-methylphenyl)-1,2-oxazol-3-yl]methanone
1-(2-methoxyphenyl)-4-{[5-(4-methylphenyl)-3-isoxazolyl]carbonyl}piperazine
4-(2-methoxyphenyl)piperazinyl 5-(4-methylphenyl)isoxazol-3-yl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43211198 [DBID]
BAS 09529841 [DBID]
MLS000064975 [DBID]
SMR000078299 [DBID]
ZINC00815086 [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: 613.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.6±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.08
ACD/KOC (pH 5.5): 947.41
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.09
ACD/KOC (pH 7.4): 947.53
Polar Surface Area: 59 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 311.4±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-011  (Modified Grain method)
    Subcooled liquid VP: 6.67E-009 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):  2.909
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.434E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -13.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7593
   Biowin2 (Non-Linear Model)     :   0.7197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9231  (months      )
   Biowin4 (Primary Survey Model) :   3.2292  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0210
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4189
 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):  8.89E-007 Pa (6.67E-009 mm Hg)
  Log Koa (Koawin est  ): 17.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37 
       Octanol/air (Koa) model:  7.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.3409 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.829E+004
      Log Koc:  4.766 

 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 = 2.150 (BCF = 141.4)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.97E+012  hours   (1.237E+011 days)
    Half-Life from Model Lake :  3.24E+013  hours   (1.35E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       3.6e-007        1.39         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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