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ChemSpider 2D Image | 1,5-Bis(4-benzyl-1-piperazinyl)-1,5-pentanedione | C27H36N4O2

1,5-Bis(4-benzyl-1-piperazinyl)-1,5-pentanedione

  • Molecular FormulaC27H36N4O2
  • Average mass448.600 Da
  • Monoisotopic mass448.283813 Da
  • ChemSpider ID2206710

More details:

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

1,5-Bis(4-benzyl-1-piperazinyl)-1,5-pentandion [German] [ACD/IUPAC Name]
1,5-Bis(4-benzyl-1-piperazinyl)-1,5-pentanedione [ACD/IUPAC Name]
1,5-Bis(4-benzyl-1-pipérazinyl)-1,5-pentanedione [French] [ACD/IUPAC Name]
1,5-Pentanedione, 1,5-bis[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
1,1'-(1,5-dioxo-1,5-pentanediyl)bis(4-benzylpiperazine)
1,5-bis(4-benzylpiperazin-1-yl)pentane-1,5-dione
1,5-Bis-(4-benzyl-piperazin-1-yl)-pentane-1,5-dione
1,5-bis[4-benzylpiperazinyl]pentane-1,5-dione
MFCD03399953

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

Density: 1.2±0.1 g/cm3
Boiling Point: 634.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 266.9±23.9 °C
Index of Refraction: 1.595
Molar Refractivity: 130.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 5.15
ACD/KOC (pH 5.5): 56.59
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 54.42
ACD/KOC (pH 7.4): 598.16
Polar Surface Area: 47 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 384.2±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-013  (Modified Grain method)
    Subcooled liquid VP: 8.21E-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):  47.29
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3182.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.883E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -17.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7999
   Biowin2 (Non-Linear Model)     :   0.7638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6338  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0451  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2620
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8641
 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):  1.09E-008 Pa (8.21E-011 mm Hg)
  Log Koa (Koawin est  ): 19.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  274 
       Octanol/air (Koa) model:  5.71E+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 = 256.0051 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    :  2.274E+006
      Log Koc:  6.357 

 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 = 0.659 (BCF = 4.56)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.05E+016  hours   (8.54E+014 days)
    Half-Life from Model Lake : 2.236E+017  hours   (9.317E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       6.41e-009       1            1000       
   Water     30.2            4.32e+003    1000       
   Soil      69.7            8.64e+003    1000       
   Sediment  0.0952          3.89e+004    0          
     Persistence Time: 2.46e+003 hr

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