ChemSpider 2D Image | 1,4-Bis[4-(2-methoxyphenyl)-1-piperazinyl]-1,4-butanedione | C26H34N4O4

1,4-Bis[4-(2-methoxyphenyl)-1-piperazinyl]-1,4-butanedione

  • Molecular FormulaC26H34N4O4
  • Average mass466.573 Da
  • Monoisotopic mass466.257996 Da
  • ChemSpider ID2207157

More details:

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

1,4-Bis[4-(2-methoxyphenyl)-1-piperazinyl]-1,4-butandion [German] [ACD/IUPAC Name]
1,4-Bis[4-(2-methoxyphenyl)-1-piperazinyl]-1,4-butanedione [ACD/IUPAC Name]
1,4-Bis[4-(2-méthoxyphényl)-1-pipérazinyl]-1,4-butanedione [French] [ACD/IUPAC Name]
1,4-Butanedione, 1,4-bis[4-(2-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
1,1'-(1,4-dioxo-1,4-butanediyl)bis[4-(2-methoxyphenyl)piperazine]
1,4-bis[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
1,4-Bis-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butane-1,4-dione
1,4-bis[4-(2-methoxyphenyl)piperazinyl]butane-1,4-dione
MFCD03399340

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

Density: 1.2±0.1 g/cm3
Boiling Point: 705.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 380.4±32.9 °C
Index of Refraction: 1.584
Molar Refractivity: 129.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.77
ACD/KOC (pH 5.5): 440.84
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.92
ACD/KOC (pH 7.4): 442.75
Polar Surface Area: 66 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 387.5±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-014  (Modified Grain method)
    Subcooled liquid VP: 3.87E-011 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):  13.11
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  200.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.322E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -17.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7990
   Biowin2 (Non-Linear Model)     :   0.8602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4338  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1637  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1213
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9241
 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):  5.16E-009 Pa (3.87E-011 mm Hg)
  Log Koa (Koawin est  ): 19.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  581 
       Octanol/air (Koa) model:  8.47E+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 = 298.6999 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.782 Min
   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    :  5.903E+004
      Log Koc:  4.771 

 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 = 1.059 (BCF = 11.45)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.368E+015  hours   (3.903E+014 days)
    Half-Life from Model Lake : 1.022E+017  hours   (4.258E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       1.99e-008       0.859        1000       
   Water     16.4            4.32e+003    1000       
   Soil      83.5            8.64e+003    1000       
   Sediment  0.0996          3.89e+004    0          
     Persistence Time: 3.89e+003 hr

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