ChemSpider 2D Image | 4-(4-Methyl-1-oxo-2(1H)-phthalazinyl)-N-[4-(1-piperidinylcarbonyl)phenyl]benzamide | C28H26N4O3

4-(4-Methyl-1-oxo-2(1H)-phthalazinyl)-N-[4-(1-piperidinylcarbonyl)phenyl]benzamide

  • Molecular FormulaC28H26N4O3
  • Average mass466.531 Da
  • Monoisotopic mass466.200500 Da
  • ChemSpider ID4458919

More details:






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

4-(4-Méthyl-1-oxo-2(1H)-phtalazinyl)-N-[4-(1-pipéridinylcarbonyl)phényl]benzamide [French] [ACD/IUPAC Name]
4-(4-Methyl-1-oxo-2(1H)-phthalazinyl)-N-[4-(1-piperidinylcarbonyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-(4-Methyl-1-oxo-2(1H)-phthalazinyl)-N-[4-(1-piperidinylcarbonyl)phenyl]benzamide [ACD/IUPAC Name]
Benzamide, 4-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[4-(1-piperidinylcarbonyl)phenyl]- [ACD/Index Name]
[4-(4-methyl-1-oxo(2-hydrophthalazin-2-yl))phenyl]-N-[4-(piperidylcarbonyl)phenyl]carboxamide
4-(4-methyl-1-oxophthalazin-2(1H)-yl)-N-[4-(piperidin-1-ylcarbonyl)phenyl]benzamide

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

A3863/0164075 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.670
Molar Refractivity: 135.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 100.08
ACD/KOC (pH 5.5): 940.73
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 100.08
ACD/KOC (pH 7.4): 940.73
Polar Surface Area: 82 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 362.2±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-017  (Modified Grain method)
    Subcooled liquid VP: 3E-014 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):  0.06025
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00090216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.488E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -15.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9457
   Biowin2 (Non-Linear Model)     :   0.8540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0597  (months      )
   Biowin4 (Primary Survey Model) :   3.5855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2249
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1245
 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):  4E-012 Pa (3E-014 mm Hg)
  Log Koa (Koawin est  ): 20.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E+005 
       Octanol/air (Koa) model:  5.77E+007 
   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 =  55.3803 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.318 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    :  1.743E+006
      Log Koc:  6.241 

 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 = 3.167 (BCF = 1468)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.16E+014  hours   (4.834E+012 days)
    Half-Life from Model Lake : 1.266E+015  hours   (5.274E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.00308         4.63         1000       
   Water     6.17            1.44e+003    1000       
   Soil      74.2            2.88e+003    1000       
   Sediment  19.7            1.3e+004     0          
     Persistence Time: 3.46e+003 hr




                    

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