ChemSpider 2D Image | 2-[3-Oxo-3-(4-phenyl-piperazin-1-yl)-propyl]-4-p-tolyl-2H-phthalazin-1-one | C28H28N4O2

2-[3-Oxo-3-(4-phenyl-piperazin-1-yl)-propyl]-4-p-tolyl-2H-phthalazin-1-one

  • Molecular FormulaC28H28N4O2
  • Average mass452.547 Da
  • Monoisotopic mass452.221222 Da
  • ChemSpider ID925208

More details:

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

1(2H)-Phthalazinone, 4-(4-methylphenyl)-2-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]- [ACD/Index Name]
2-[3-Oxo-3-(4-phenyl-piperazin-1-yl)-propyl]-4-p-tolyl-2H-phthalazin-1-one
4-(4-Méthylphényl)-2-[3-oxo-3-(4-phényl-1-pipérazinyl)propyl]-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-(4-Methylphenyl)-2-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-(4-Methylphenyl)-2-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-1(2H)-phthalazinone [ACD/IUPAC Name]
4-(4-methylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phthalazin-1(2H)-one
4-(4-methylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phthalazin-1-one
585559-79-1 [RN]

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

BAS 06574824 [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: 676.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±3.0 kJ/mol
    Flash Point: 363.0±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: 3.71
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1052.43
    ACD/KOC (pH 5.5): 5059.53
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1058.97
    ACD/KOC (pH 7.4): 5090.99
    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) =  3.49

 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):  1.501
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17175 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.884E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -13.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.230
      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)    :  -0.2664
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6289
 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  ): 17.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E+003 
       Octanol/air (Koa) model:  4.17E+004 
   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 = 233.2980 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 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    :  1.094E+006
      Log Koc:  6.039 

 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 = 1.988 (BCF = 97.17)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.799E+012  hours   (1.166E+011 days)
    Half-Life from Model Lake : 3.053E+013  hours   (1.272E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.000772        1.1          1000       
   Water     9.34            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.784           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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