ChemSpider 2D Image | (2,5-Dimethyl-1,4-piperazinediyl)bis[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone] | C28H28N4O4

(2,5-Dimethyl-1,4-piperazinediyl)bis[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone]

  • Molecular FormulaC28H28N4O4
  • Average mass484.546 Da
  • Monoisotopic mass484.211060 Da
  • ChemSpider ID2205581

More details:

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

(2,5-Dimethyl-1,4-piperazindiyl)bis[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanon] [German] [ACD/IUPAC Name]
(2,5-Dimethyl-1,4-piperazinediyl)bis[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone] [ACD/IUPAC Name]
(2,5-Diméthyl-1,4-pipérazinediyl)bis[(5-méthyl-3-phényl-1,2-oxazol-4-yl)méthanone] [French] [ACD/IUPAC Name]
Methanone, 1,1'-(2,5-dimethyl-1,4-piperazinediyl)bis[1-(5-methyl-3-phenyl-4-isoxazolyl)- [ACD/Index Name]
(2,5-dimethylpiperazine-1,4-diyl)bis[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone]
[2,5-Dimethyl-4-(5-methyl-3-phenyl-isoxazole-4-carbonyl)-piperazin-1-yl]-(5-methyl-3-phenyl-isoxazol-4-yl)-methanone
2,5-dimethyl-1,4-bis[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]piperazine
2,5-dimethyl-4-[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]piperazinyl 5-methyl-3-phenylisoxazol-4-yl ketone
MFCD03403420

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

AK-968/41925422 [DBID]
EU-0016617 [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: 744.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 404.1±32.9 °C
Index of Refraction: 1.588
Molar Refractivity: 133.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.99
ACD/KOC (pH 5.5): 628.64
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.99
ACD/KOC (pH 7.4): 628.64
Polar Surface Area: 93 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 397.7±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-015  (Modified Grain method)
    Subcooled liquid VP: 1.45E-012 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):  2.977
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.577E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -16.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3027
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9143  (months      )
   Biowin4 (Primary Survey Model) :   3.4322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2459
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8814
 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):  1.93E-010 Pa (1.45E-012 mm Hg)
  Log Koa (Koawin est  ): 18.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+004 
       Octanol/air (Koa) model:  2.37E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.5684 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.518 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.094E+006
      Log Koc:  6.959 

 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 = 1.536 (BCF = 34.36)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.412E+014  hours   (2.672E+013 days)
    Half-Life from Model Lake : 6.995E+015  hours   (2.915E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       1.36e-005       3.04         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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