ChemSpider 2D Image | (2-Methyl-1,4-piperazinediyl)bis[(2,6-dimethoxyphenyl)methanone] | C23H28N2O6

(2-Methyl-1,4-piperazinediyl)bis[(2,6-dimethoxyphenyl)methanone]

  • Molecular FormulaC23H28N2O6
  • Average mass428.478 Da
  • Monoisotopic mass428.194733 Da
  • ChemSpider ID2885235

More details:

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

(2-Methyl-1,4-piperazindiyl)bis[(2,6-dimethoxyphenyl)methanon] [German] [ACD/IUPAC Name]
(2-Methyl-1,4-piperazinediyl)bis[(2,6-dimethoxyphenyl)methanone] [ACD/IUPAC Name]
(2-Méthyl-1,4-pipérazinediyl)bis[(2,6-diméthoxyphényl)méthanone] [French] [ACD/IUPAC Name]
(2-Methylpiperazine-1,4-diyl)bis[(2,6-dimethoxyphenyl)methanone]
Methanone, 1,1'-(2-methyl-1,4-piperazinediyl)bis[1-(2,6-dimethoxyphenyl)- [ACD/Index Name]
[4-(2,6-dimethoxybenzoyl)-3-methylpiperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
1,4-bis(2,6-dimethoxybenzoyl)-2-methylpiperazine
2,6-dimethoxyphenyl 4-[(2,6-dimethoxyphenyl)carbonyl]-2-methylpiperazinyl ketone
459422-35-6 [RN]
AC1MTL7G
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 628.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 333.7±31.5 °C
    Index of Refraction: 1.562
    Molar Refractivity: 116.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.85
    ACD/KOC (pH 5.5): 376.51
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.85
    ACD/KOC (pH 7.4): 376.51
    Polar Surface Area: 78 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 358.6±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-012  (Modified Grain method)
    Subcooled liquid VP: 7.6E-010 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):  65.92
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.985E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -15.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4915
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9114  (months      )
   Biowin4 (Primary Survey Model) :   3.9489  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5946
   Biowin6 (MITI Non-Linear Model):   0.2004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8786
 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):  1.01E-007 Pa (7.6E-010 mm Hg)
  Log Koa (Koawin est  ): 16.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.6 
       Octanol/air (Koa) model:  1.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.3996 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.919 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.481E+004
      Log Koc:  4.395 

 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 = 0.643 (BCF = 4.396)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.201E+013  hours   (2.167E+012 days)
    Half-Life from Model Lake : 5.674E+014  hours   (2.364E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       3.6e-007        0.997        1000       
   Water     29.1            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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