ChemSpider 2D Image | N-(4-Chlorophenyl)-2-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)acetamide | C17H14ClN3O2

N-(4-Chlorophenyl)-2-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)acetamide

  • Molecular FormulaC17H14ClN3O2
  • Average mass327.765 Da
  • Monoisotopic mass327.077454 Da
  • ChemSpider ID626820

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

1-Phthalazineacetamide, N-(4-chlorophenyl)-3,4-dihydro-3-methyl-4-oxo- [ACD/Index Name]
N-(4-Chlorophényl)-2-(3-méthyl-4-oxo-3,4-dihydro-1-phtalazinyl)acétamide [French] [ACD/IUPAC Name]
N-(4-Chlorophenyl)-2-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)acetamide [ACD/IUPAC Name]
N-(4-Chlorphenyl)-2-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)acetamid [German] [ACD/IUPAC Name]
421570-14-1 [RN]
AC1LEUIO
AGN-PC-0JVE8D
CHEMBL2314983
HRXZKNPWPDMECN-UHFFFAOYSA-N
N-(4-chlorophenyl)-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/14954090 [DBID]
BAS 03143562 [DBID]
ZINC00117439 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.654
    Molar Refractivity: 89.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.93
    ACD/KOC (pH 5.5): 628.17
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.93
    ACD/KOC (pH 7.4): 628.16
    Polar Surface Area: 62 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 243.9±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-011  (Modified Grain method)
    Subcooled liquid VP: 2.47E-009 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):  12.84
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.938E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -10.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6192
   Biowin2 (Non-Linear Model)     :   0.2749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2140  (months      )
   Biowin4 (Primary Survey Model) :   3.4149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0146
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9511
 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):  3.29E-007 Pa (2.47E-009 mm Hg)
  Log Koa (Koawin est  ): 13.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11 
       Octanol/air (Koa) model:  19.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9605 E-12 cm3/molecule-sec
      Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3820
      Log Koc:  3.582 

 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 = 1.840 (BCF = 69.12)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+009  hours   (7.089E+007 days)
    Half-Life from Model Lake : 1.856E+010  hours   (7.734E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.00167         10.7         1000       
   Water     9.67            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.503           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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