ChemSpider 2D Image | [4-(2,3-Dimethylphenyl)piperazin-1-yl](3-ethyl-5-methyl-1,2-oxazol-4-yl)methanon | C19H25N3O2

[4-(2,3-Dimethylphenyl)piperazin-1-yl](3-ethyl-5-methyl-1,2-oxazol-4-yl)methanon

  • Molecular FormulaC19H25N3O2
  • Average mass327.421 Da
  • Monoisotopic mass327.194672 Da
  • ChemSpider ID7559134

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

[4-(2,3-Dimethylphenyl)-1-piperazinyl](3-ethyl-5-methyl-1,2-oxazol-4-yl)methanon [German] [ACD/IUPAC Name]
[4-(2,3-Dimethylphenyl)-1-piperazinyl](3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone [ACD/IUPAC Name]
[4-(2,3-Diméthylphényl)-1-pipérazinyl](3-éthyl-5-méthyl-1,2-oxazol-4-yl)méthanone [French] [ACD/IUPAC Name]
[4-(2,3-Dimethylphenyl)piperazin-1-yl](3-ethyl-5-methyl-1,2-oxazol-4-yl)methanon
923736-75-8 [RN]
Methanone, [4-(2,3-dimethylphenyl)-1-piperazinyl](3-ethyl-5-methyl-4-isoxazolyl)- [ACD/Index Name]
[4-(2,3-DIMETHYLPHENYL)-1-PIPERAZINYL](3-ETHYL-5-METHYL-4-ISOXAZOLYL)-METHANONE
[4-(2,3-dimethylphenyl)piperazin-1-yl](3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-(3-ethyl-5-methyl-isoxazol-4-yl)-methanone
1-(2,3-dimethylphenyl)-4-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC08137567 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 540.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.8±30.1 °C
Index of Refraction: 1.568
Molar Refractivity: 94.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 222.29
ACD/KOC (pH 5.5): 1664.20
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 222.88
ACD/KOC (pH 7.4): 1668.59
Polar Surface Area: 50 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 287.4±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  11.72
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.750E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -11.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8152
   Biowin2 (Non-Linear Model)     :   0.7569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8672  (months      )
   Biowin4 (Primary Survey Model) :   3.0186  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0475
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8897
 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):  7.05E-005 Pa (5.29E-007 mm Hg)
  Log Koa (Koawin est  ): 14.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0425 
       Octanol/air (Koa) model:  88.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.606 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.2977 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.893E+004
      Log Koc:  4.277 

 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 = 1.877 (BCF = 75.38)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.016E+009  hours   (2.923E+008 days)
    Half-Life from Model Lake : 7.654E+010  hours   (3.189E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       2.3e-006        1.04         1000       
   Water     9.51            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.561           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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