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ChemSpider 2D Image | 1,4-bis(3-methylbenzoyl)piperazine | C20H22N2O2

1,4-bis(3-methylbenzoyl)piperazine

  • Molecular FormulaC20H22N2O2
  • Average mass322.401 Da
  • Monoisotopic mass322.168121 Da
  • ChemSpider ID638024

More details:

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

(4-(3-METHYL-BENZOYL)-PIPERAZIN-1-YL)-M-TOLYL-METHANONE
1,4-bis(3-methylbenzoyl)piperazine
1,4-Piperazindiylbis[(3-methylphenyl)methanon] [German] [ACD/IUPAC Name]
1,4-Piperazinediylbis[(3-methylphenyl)methanone] [ACD/IUPAC Name]
1,4-Pipérazinediylbis[(3-méthylphényl)méthanone] [French] [ACD/IUPAC Name]
Methanone, 1,1'-(1,4-piperazinediyl)bis[1-(3-methylphenyl)- [ACD/Index Name]
MFCD00292030 [MDL number]
[4-(3-methylbenzoyl)-1-piperazinyl](3-methylphenyl)methanone
[4-(3-methylbenzoyl)piperazin-1-yl]-(3-methylphenyl)methanone
[4-(3-Methyl-benzoyl)-piperazin-1-yl]-m-tolyl-methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/33715054 [DBID]
ZINC00143126 [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: 539.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 246.8±22.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.36
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.43
    ACD/KOC (pH 5.5): 616.30
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 55.43
    ACD/KOC (pH 7.4): 616.30
    Polar Surface Area: 41 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 275.2±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):  481.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 8.12E-008 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):  146.5
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.249 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.012E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -10.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1237
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2286  (months      )
   Biowin4 (Primary Survey Model) :   3.6564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2338
   Biowin6 (MITI Non-Linear Model):   0.0767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2867
 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):  1.08E-005 Pa (8.12E-008 mm Hg)
  Log Koa (Koawin est  ): 12.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  0.432 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.4705 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7303
      Log Koc:  3.864 

 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 = 0.915 (BCF = 8.225)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.007E+008  hours   (2.503E+007 days)
    Half-Life from Model Lake : 6.553E+009  hours   (2.731E+008 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       0.000188        4.8          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

    Click to predict properties on the Chemicalize site


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