ChemSpider 2D Image | N-[2-Methoxy-5-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)benzyl]butanamide | C21H23N3O3

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

  • Molecular FormulaC21H23N3O3
  • Average mass365.426 Da
  • Monoisotopic mass365.173950 Da
  • ChemSpider ID1079699

More details:

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

Butanamide, N-[[5-(3,4-dihydro-3-methyl-4-oxo-1-phthalazinyl)-2-methoxyphenyl]methyl]- [ACD/Index Name]
N-[2-Méthoxy-5-(3-méthyl-4-oxo-3,4-dihydro-1-phtalazinyl)benzyl]butanamide [French] [ACD/IUPAC Name]
N-[2-Methoxy-5-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)benzyl]butanamid [German] [ACD/IUPAC Name]
N-[2-Methoxy-5-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)benzyl]butanamide [ACD/IUPAC Name]
713096-97-0 [RN]
N-[[2-methoxy-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]butanamide
N-[2-methoxy-5-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)benzyl]butanamide
N-{[2-METHOXY-5-(3-METHYL-4-OXOPHTHALAZIN-1-YL)PHENYL]METHYL}BUTANAMIDE

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

ZINC01108508 [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: 1.603
    Molar Refractivity: 104.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.72
    ACD/KOC (pH 5.5): 718.76
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.72
    ACD/KOC (pH 7.4): 718.76
    Polar Surface Area: 71 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 303.7±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.22E-013  (Modified Grain method)
    Subcooled liquid VP: 2.32E-010 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):  75.12
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.262E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -12.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9156
   Biowin2 (Non-Linear Model)     :   0.9404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0487
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4159
 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):  3.09E-008 Pa (2.32E-010 mm Hg)
  Log Koa (Koawin est  ): 14.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97 
       Octanol/air (Koa) model:  34.6 
   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 =  65.7338 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    :  4.54E+004
      Log Koc:  4.657 

 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 = 0.943 (BCF = 8.778)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.783E+010  hours   (1.993E+009 days)
    Half-Life from Model Lake : 5.218E+011  hours   (2.174E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.00138         3.9          1000       
   Water     20.9            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0948          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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