ChemSpider 2D Image | (Methylenedi-4,1-piperazinediyl)bis(phenylmethanone) | C23H28N4O2

(Methylenedi-4,1-piperazinediyl)bis(phenylmethanone)

  • Molecular FormulaC23H28N4O2
  • Average mass392.494 Da
  • Monoisotopic mass392.221222 Da
  • ChemSpider ID911992

More details:

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

(Methylendi-4,1-piperazindiyl)bis(phenylmethanon) [German] [ACD/IUPAC Name]
(Methylenedi-4,1-piperazinediyl)bis(phenylmethanone) [ACD/IUPAC Name]
(Méthylènedi-4,1-pipérazinediyl)bis(phénylméthanone) [French] [ACD/IUPAC Name]
(Methylenedipiperazine-4,1-diyl)bis(phenylmethanone)
1-Benzoyl-4-[(4-benzoylpiperazin-1-yl)methyl]piperazine
39585-46-1 [RN]
Methanone, 1,1'-(methylenedi-4,1-piperazinediyl)bis[1-phenyl- [ACD/Index Name]
(4,4'-Methylenebis(piperazine-4,1-diyl))bis(phenylmethanone)
(methanediyldipiperazine-4,1-diyl)bis(phenylmethanone)
[4-(4-Benzoyl-piperazin-1-ylmethyl)-piperazin-1-yl]-phenyl-methanone
More...

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

CBDivE_013806 [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: 573.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 248.4±22.5 °C
Index of Refraction: 1.614
Molar Refractivity: 113.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): -1.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.93
Polar Surface Area: 47 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 324.8±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) =  -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-012  (Modified Grain method)
    Subcooled liquid VP: 1.31E-009 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):  250.3
       log Kow used: -0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (KowWin est)
  Log Kaw used:  -14.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8266
   Biowin2 (Non-Linear Model)     :   0.8776
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7578  (months      )
   Biowin4 (Primary Survey Model) :   3.1261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0826
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9014
 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):  1.75E-007 Pa (1.31E-009 mm Hg)
  Log Koa (Koawin est  ): 14.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.2 
       Octanol/air (Koa) model:  56.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.9133 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.011 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    :  3.417E+004
      Log Koc:  4.534 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.776E+013  hours   (7.401E+011 days)
    Half-Life from Model Lake : 1.938E+014  hours   (8.074E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.07e-007       0.834        1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement