ChemSpider 2D Image | (2-Methyl-1,4-piperazinediyl)bis[(3-methylphenyl)methanone] | C21H24N2O2

(2-Methyl-1,4-piperazinediyl)bis[(3-methylphenyl)methanone]

  • Molecular FormulaC21H24N2O2
  • Average mass336.427 Da
  • Monoisotopic mass336.183777 Da
  • ChemSpider ID2170274

More details:

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

(2-Methyl-1,4-piperazindiyl)bis[(3-methylphenyl)methanon] [German] [ACD/IUPAC Name]
(2-Methyl-1,4-piperazinediyl)bis[(3-methylphenyl)methanone] [ACD/IUPAC Name]
(2-Méthyl-1,4-pipérazinediyl)bis[(3-méthylphényl)méthanone] [French] [ACD/IUPAC Name]
[2-Methyl-4-(3-methyl-benzoyl)-piperazin-1-yl]-m-tolyl-methanone
Methanone, 1,1'-(2-methyl-1,4-piperazinediyl)bis[1-(3-methylphenyl)- [ACD/Index Name]
(2-methylpiperazine-1,4-diyl)bis(m-tolylmethanone)
(3-methyl-4-m-toluoyl-piperazino)-(m-tolyl)methanone
[3-methyl-4-(3-methylbenzoyl)piperazin-1-yl]-(3-methylphenyl)methanone
2-methyl-1,4-bis(3-methylbenzoyl)piperazine
325991-81-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01126680 [DBID]
MLS000110064 [DBID]
SMR000105997 [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: 541.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 242.0±22.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 99.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 42.40
    ACD/KOC (pH 5.5): 508.70
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.40
    ACD/KOC (pH 7.4): 508.70
    Polar Surface Area: 41 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 295.1±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.82E-010  (Modified Grain method)
    Subcooled liquid VP: 5.04E-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):  53.17
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.846E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -10.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1170
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1976  (months      )
   Biowin4 (Primary Survey Model) :   3.6361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1852
   Biowin6 (MITI Non-Linear Model):   0.0377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2068
 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):  6.72E-006 Pa (5.04E-008 mm Hg)
  Log Koa (Koawin est  ): 12.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  0.857 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.7110 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.208E+004
      Log Koc:  4.082 

 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 = 1.237 (BCF = 17.25)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.629E+008  hours   (1.929E+007 days)
    Half-Life from Model Lake :  5.05E+009  hours   (2.104E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.000332        4.37         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

    Click to predict properties on the Chemicalize site


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