ChemSpider 2D Image | 2-[4-(4-Methylphenyl)-1-oxo-2(1H)-phthalazinyl]-N-[4-(1-piperidinylcarbonyl)phenyl]acetamide | C29H28N4O3

2-[4-(4-Methylphenyl)-1-oxo-2(1H)-phthalazinyl]-N-[4-(1-piperidinylcarbonyl)phenyl]acetamide

  • Molecular FormulaC29H28N4O3
  • Average mass480.558 Da
  • Monoisotopic mass480.216156 Da
  • ChemSpider ID921079

More details:

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

2(1H)-Phthalazineacetamide, 4-(4-methylphenyl)-1-oxo-N-[4-(1-piperidinylcarbonyl)phenyl]- [ACD/Index Name]
2-[4-(4-Méthylphényl)-1-oxo-2(1H)-phtalazinyl]-N-[4-(1-pipéridinylcarbonyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-[4-(4-Methylphenyl)-1-oxo-2(1H)-phthalazinyl]-N-[4-(1-piperidinylcarbonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-[4-(4-Methylphenyl)-1-oxo-2(1H)-phthalazinyl]-N-[4-(1-piperidinylcarbonyl)phenyl]acetamide [ACD/IUPAC Name]
2-[4-(4-methylphenyl)-1-oxophthalazin-2(1H)-yl]-N-[4-(piperidin-1-ylcarbonyl)phenyl]acetamide
2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
684234-92-2 [RN]

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

BAS 05462968 [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: 1.661
    Molar Refractivity: 139.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 529.29
    ACD/KOC (pH 5.5): 3099.02
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 529.29
    ACD/KOC (pH 7.4): 3099.02
    Polar Surface Area: 82 Å2
    Polarizability: 55.4±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 378.3±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  739.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-018  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  2.808
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -16.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9937
   Biowin2 (Non-Linear Model)     :   0.8951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9539  (months      )
   Biowin4 (Primary Survey Model) :   3.4967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1762
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3907
 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):  1.95E-012 Pa (1.46E-014 mm Hg)
  Log Koa (Koawin est  ): 18.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+006 
       Octanol/air (Koa) model:  2.38E+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 =  68.0089 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.887 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    :  3.655E+005
      Log Koc:  5.563 

 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 = 1.582 (BCF = 38.18)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.58E+014  hours   (2.325E+013 days)
    Half-Life from Model Lake : 6.088E+015  hours   (2.537E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.00187         3.78         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.251           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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