ChemSpider 2D Image | 2-[2-(4-Benzyl-1-piperazinyl)-2-oxoethyl]-4-(4-methylphenyl)-1(2H)-phthalazinone | C28H28N4O2

2-[2-(4-Benzyl-1-piperazinyl)-2-oxoethyl]-4-(4-methylphenyl)-1(2H)-phthalazinone

  • Molecular FormulaC28H28N4O2
  • Average mass452.547 Da
  • Monoisotopic mass452.221222 Da
  • ChemSpider ID1455122

More details:

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

1(2H)-Phthalazinone, 4-(4-methylphenyl)-2-[2-oxo-2-[4-(phenylmethyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
2-[2-(4-Benzyl-1-pipérazinyl)-2-oxoéthyl]-4-(4-méthylphényl)-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
2-[2-(4-Benzyl-1-piperazinyl)-2-oxoethyl]-4-(4-methylphenyl)-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
2-[2-(4-Benzyl-1-piperazinyl)-2-oxoethyl]-4-(4-methylphenyl)-1(2H)-phthalazinone [ACD/IUPAC Name]
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)phthalazin-1(2H)-one
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)phthalazin-1-one
2-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethyl]-4-p-tolyl-2H-phthalazin-1-one
694477-38-8 [RN]
AC1LYVHB
AGN-PC-0K9ZPR
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 645.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 344.2±34.3 °C
    Index of Refraction: 1.650
    Molar Refractivity: 135.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 146.41
    ACD/KOC (pH 5.5): 947.43
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 365.13
    ACD/KOC (pH 7.4): 2362.79
    Polar Surface Area: 56 Å2
    Polarizability: 53.6±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 371.1±7.0 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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-015  (Modified Grain method)
    Subcooled liquid VP: 4.83E-012 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):  9.078
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.769E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -14.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7197
   Biowin2 (Non-Linear Model)     :   0.3605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8372  (months      )
   Biowin4 (Primary Survey Model) :   3.0486  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3715
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6622
 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):  6.44E-010 Pa (4.83E-012 mm Hg)
  Log Koa (Koawin est  ): 16.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E+003 
       Octanol/air (Koa) model:  9.93E+003 
   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 = 153.3503 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.837 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    :  4.82E+006
      Log Koc:  6.683 

 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 = 1.283 (BCF = 19.18)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.415E+012  hours   (2.256E+011 days)
    Half-Life from Model Lake : 5.908E+013  hours   (2.462E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.000472        1.67         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement