ChemSpider 2D Image | 1,4-Bis(4-benzyl-1-piperazinyl)-1,4-butanedione | C26H34N4O2

1,4-Bis(4-benzyl-1-piperazinyl)-1,4-butanedione

  • Molecular FormulaC26H34N4O2
  • Average mass434.574 Da
  • Monoisotopic mass434.268188 Da
  • ChemSpider ID2578965

More details:

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

1,4-Bis(4-benzyl-1-piperazinyl)-1,4-butandion [German] [ACD/IUPAC Name]
1,4-Bis(4-benzyl-1-piperazinyl)-1,4-butanedione [ACD/IUPAC Name]
1,4-Bis(4-benzyl-1-pipérazinyl)-1,4-butanedione [French] [ACD/IUPAC Name]
1,4-Butanedione, 1,4-bis[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
1,1'-(1,4-dioxo-1,4-butanediyl)bis(4-benzylpiperazine)
1,4-bis(4-benzylpiperazin-1-yl)butane-1,4-dione
1,4-Bis-(4-benzyl-piperazin-1-yl)-butane-1,4-dione
1,4-bis[4-benzylpiperazinyl]butane-1,4-dione
MFCD03404870

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 621.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 264.2±23.9 °C
    Index of Refraction: 1.600
    Molar Refractivity: 125.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 1.40
    ACD/BCF (pH 5.5): 3.96
    ACD/KOC (pH 5.5): 49.20
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 35.47
    ACD/KOC (pH 7.4): 441.06
    Polar Surface Area: 47 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 367.7±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-013  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  152.2
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.029E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -17.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8066
   Biowin2 (Non-Linear Model)     :   0.7978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6648  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0654  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2697
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8901
 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):  2.2E-008 Pa (1.65E-010 mm Hg)
  Log Koa (Koawin est  ): 18.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  136 
       Octanol/air (Koa) model:  2.45E+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 = 256.1032 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 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    :  1.233E+006
      Log Koc:  6.091 

 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 = 0.281 (BCF = 1.909)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.677E+016  hours   (1.115E+015 days)
    Half-Life from Model Lake :  2.92E+017  hours   (1.217E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       3.11e-009       1            1000       
   Water     42.6            4.32e+003    1000       
   Soil      57.3            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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