(3,5-Dimethyl-1,2-oxazol-4-yl){4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanone

Molecular FormulaC₁₉H₂₃N₃O₂
Average mass325.405 Da
Monoisotopic mass325.179016 Da
ChemSpider ID1663669

- Double-bond stereo

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Names and Synonyms

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

(3,5-Dimethyl-1,2-oxazol-4-yl){4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]

(3,5-Dimethyl-1,2-oxazol-4-yl){4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanone [ACD/IUPAC Name]

(3,5-Diméthyl-1,2-oxazol-4-yl){4-[(2E)-3-phényl-2-propén-1-yl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]

(3,5-dimethyl-1,2-oxazol-4-yl){4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methanone

Methanone, (3,5-dimethyl-4-isoxazolyl)[4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl]- [ACD/Index Name]

(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

(3,5-Dimethyl-isoxazol-4-yl)-[4-(3-phenyl-allyl)-piperazin-1-yl]-methanone

1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4-(3-phenyl-2-propen-1-yl)piperazine

777872-87-4 [RN]

MFCD06624654

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.2±0.1 g/cm³
Boiling Point:	533.3±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization:	80.9±3.0 kJ/mol
Flash Point:	276.3±30.1 °C
Index of Refraction:	1.596
Molar Refractivity:	95.4±0.3 cm³
#H bond acceptors:	5
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	1.36
ACD/LogD (pH 5.5):	1.13
ACD/BCF (pH 5.5):	2.38
ACD/KOC (pH 5.5):	32.10
ACD/LogD (pH 7.4):	2.15
ACD/BCF (pH 7.4):	24.60
ACD/KOC (pH 7.4):	332.26
Polar Surface Area:	50 Å²
Polarizability:	37.8±0.5 10^-24cm³
Surface Tension:	48.7±3.0 dyne/cm
Molar Volume:	280.6±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-009  (Modified Grain method)
    Subcooled liquid VP: 4.31E-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):  138.8
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  522.03 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.462E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -13.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8349
   Biowin2 (Non-Linear Model)     :   0.8593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0433  (months      )
   Biowin4 (Primary Survey Model) :   3.1635  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0505
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4103
 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):  5.75E-005 Pa (4.31E-007 mm Hg)
  Log Koa (Koawin est  ): 15.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0522 
       Octanol/air (Koa) model:  323 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.653 
       Mackay model           :  0.807 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.0797 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 195.6797 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.682 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.656 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.73 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.903E+004
      Log Koc:  4.996 

 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 = 0.920 (BCF = 8.325)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.513E+011  hours   (1.881E+010 days)
    Half-Life from Model Lake : 4.924E+012  hours   (2.052E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       5.79e-008       1.02         1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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(3,5-Dimethyl-1,2-oxazol-4-yl){4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methanone

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