ChemSpider 2D Image | 2-(4-Methoxyphenoxy)-N-[2-methyl-5-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)benzyl]acetamide | C26H25N3O4

2-(4-Methoxyphenoxy)-N-[2-methyl-5-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)benzyl]acetamide

  • Molecular FormulaC26H25N3O4
  • Average mass443.494 Da
  • Monoisotopic mass443.184509 Da
  • ChemSpider ID1085705

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

2-(4-Méthoxyphénoxy)-N-[2-méthyl-5-(3-méthyl-4-oxo-3,4-dihydro-1-phtalazinyl)benzyl]acétamide [French] [ACD/IUPAC Name]
2-(4-Methoxyphenoxy)-N-[2-methyl-5-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)benzyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Methoxyphenoxy)-N-[2-methyl-5-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)benzyl]acetamide [ACD/IUPAC Name]
Acetamide, N-[[5-(3,4-dihydro-3-methyl-4-oxo-1-phthalazinyl)-2-methylphenyl]methyl]-2-(4-methoxyphenoxy)- [ACD/Index Name]
2-(4-methoxyphenoxy)-N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]acetamide
2-(4-methoxyphenoxy)-N-[2-methyl-5-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzyl]acetamide
2-(4-Methoxy-phenoxy)-N-[2-methyl-5-(3-methyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-benzyl]-acetamide
2-(4-METHOXYPHENOXY)-N-{[2-METHYL-5-(3-METHYL-4-OXOPHTHALAZIN-1-YL)PHENYL]METHYL}ACETAMIDE
713098-26-1 [RN]
AC1LPX13
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06574914 [DBID]
EU-0083083 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.614
    Molar Refractivity: 126.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 417.29
    ACD/KOC (pH 5.5): 2614.06
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 417.29
    ACD/KOC (pH 7.4): 2614.06
    Polar Surface Area: 80 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 45.5±7.0 dyne/cm
    Molar Volume: 361.8±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-015  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  1.934
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.798E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -13.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0650
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9738  (months      )
   Biowin4 (Primary Survey Model) :   3.4990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0362
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9378
 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):  1.85E-010 Pa (1.39E-012 mm Hg)
  Log Koa (Koawin est  ): 17.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+004 
       Octanol/air (Koa) model:  3.6E+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 =  65.7280 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.953 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    :  3.647E+005
      Log Koc:  5.562 

 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 = 1.940 (BCF = 87.04)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.746E+012  hours   (1.144E+011 days)
    Half-Life from Model Lake : 2.996E+013  hours   (1.248E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.00286         3.9          1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.683           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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