ChemSpider 2D Image | (3,5-Dimethyl-1,2-oxazol-4-yl)[4-(2,3-dimethylphenyl)piperazin-1-yl]methanon | C18H23N3O2

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

  • Molecular FormulaC18H23N3O2
  • Average mass313.394 Da
  • Monoisotopic mass313.179016 Da
  • ChemSpider ID3993554

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

(3,5-Dimethyl-1,2-oxazol-4-yl)[4-(2,3-dimethylphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(3,5-Dimethyl-1,2-oxazol-4-yl)[4-(2,3-dimethylphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(3,5-Diméthyl-1,2-oxazol-4-yl)[4-(2,3-diméthylphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(3,5-Dimethyl-1,2-oxazol-4-yl)[4-(2,3-dimethylphenyl)piperazin-1-yl]methanon
850183-33-4 [RN]
Methanone, (3,5-dimethyl-4-isoxazolyl)[4-(2,3-dimethylphenyl)-1-piperazinyl]- [ACD/Index Name]
(3,5-dimethyl-1,2-oxazol-4-yl)[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
(3,5-DIMETHYL-4-ISOXAZOLYL)[4-(2,3-DIMETHYLPHENYL)-1-PIPERAZINYL]METHANONE
(3,5-Dimethyl-isoxazol-4-yl)-[4-(2,3-dimethyl-phenyl)-piperazin-1-yl]-methanone
1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4-(2,3-dimethylphenyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05094386 [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: 533.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.7±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 89.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.28
ACD/KOC (pH 5.5): 886.94
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.52
ACD/KOC (pH 7.4): 889.25
Polar Surface Area: 50 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 270.9±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  37.28
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  168.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.533E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -11.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8219
   Biowin2 (Non-Linear Model)     :   0.7917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8982  (months      )
   Biowin4 (Primary Survey Model) :   3.0389  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0910
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0601
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 14.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  38.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.3324 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9797
      Log Koc:  3.991 

 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 = 1.499 (BCF = 31.56)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.172E+009  hours   (3.822E+008 days)
    Half-Life from Model Lake : 1.001E+011  hours   (4.169E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       1.22e-006       1.04         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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