ChemSpider 2D Image | [4-(2-methoxyphenyl)piperazino](5-methylisoxazol-3-yl)methanone | C16H19N3O3

[4-(2-methoxyphenyl)piperazino](5-methylisoxazol-3-yl)methanone

  • Molecular FormulaC16H19N3O3
  • Average mass301.340 Da
  • Monoisotopic mass301.142639 Da
  • ChemSpider ID2023241

More details:

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

[4-(2-Methoxyphenyl)-1-piperazinyl](5-methyl-1,2-oxazol-3-yl)methanon [German] [ACD/IUPAC Name]
[4-(2-Methoxyphenyl)-1-piperazinyl](5-methyl-1,2-oxazol-3-yl)methanone [ACD/IUPAC Name]
[4-(2-Méthoxyphényl)-1-pipérazinyl](5-méthyl-1,2-oxazol-3-yl)méthanone [French] [ACD/IUPAC Name]
[4-(2-methoxyphenyl)piperazino](5-methylisoxazol-3-yl)methanone
Methanone, [4-(2-methoxyphenyl)-1-piperazinyl](5-methyl-3-isoxazolyl)- [ACD/Index Name]
[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]-(5-METHYL-1,2-OXAZOL-3-YL)METHANONE
[4-(2-Methoxy-phenyl)-piperazin-1-yl]-(5-methyl-isoxazol-3-yl)-methanone
1-(2-methoxyphenyl)-4-[(5-methyl-3-isoxazolyl)carbonyl]piperazine
3-{[4-(2-methoxyphenyl)piperazin-1-yl]carbonyl}-5-methyl-1,2-oxazole
4-(2-methoxyphenyl)piperazinyl 5-methylisoxazol-3-yl ketone

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

Maybridge3_006873 [DBID]
ZINC00112355 [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: 520.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.4±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 81.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.31
ACD/KOC (pH 5.5): 99.00
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.31
ACD/KOC (pH 7.4): 99.02
Polar Surface Area: 59 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 246.1±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-008  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  267
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.366E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -12.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7956
   Biowin2 (Non-Linear Model)     :   0.8832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0913  (months      )
   Biowin4 (Primary Survey Model) :   3.3390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2145
   Biowin6 (MITI Non-Linear Model):   0.0506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0372
 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):  0.000257 Pa (1.93E-006 mm Hg)
  Log Koa (Koawin est  ): 14.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.296 
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.5384 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1543
      Log Koc:  3.188 

 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 = 0.792 (BCF = 6.195)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.037E+011  hours   (8.487E+009 days)
    Half-Life from Model Lake : 2.222E+012  hours   (9.258E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       5.77e-008       1.4          1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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