ChemSpider 2D Image | N-(1H-Benzimidazol-2-yl)-2-(4-oxo-3,4-dihydro-1-phthalazinyl)acetamide | C17H13N5O2

N-(1H-Benzimidazol-2-yl)-2-(4-oxo-3,4-dihydro-1-phthalazinyl)acetamide

  • Molecular FormulaC17H13N5O2
  • Average mass319.317 Da
  • Monoisotopic mass319.106934 Da
  • ChemSpider ID3994326

More details:

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

1-Phthalazineacetamide, N-1H-benzimidazol-2-yl-3,4-dihydro-4-oxo- [ACD/Index Name]
N-(1H-Benzimidazol-2-yl)-2-(4-oxo-3,4-dihydro-1-phtalazinyl)acétamide [French] [ACD/IUPAC Name]
N-(1H-Benzimidazol-2-yl)-2-(4-oxo-3,4-dihydro-1-phthalazinyl)acetamid [German] [ACD/IUPAC Name]
N-(1H-Benzimidazol-2-yl)-2-(4-oxo-3,4-dihydro-1-phthalazinyl)acetamide [ACD/IUPAC Name]
849057-85-8 [RN]
N-(1H-benzimidazol-2-yl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
N-(1H-benzimidazol-2-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
N-(1H-Benzoimidazol-2-yl)-2-(4-oxo-3,4-dihydro-phthalazin-1-yl)-acetamide

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

ZINC05171124 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.773
    Molar Refractivity: 87.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 1.49
    ACD/BCF (pH 5.5): 7.25
    ACD/KOC (pH 5.5): 127.07
    ACD/LogD (pH 7.4): 1.68
    ACD/BCF (pH 7.4): 11.09
    ACD/KOC (pH 7.4): 194.35
    Polar Surface Area: 99 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 67.0±7.0 dyne/cm
    Molar Volume: 210.3±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-017  (Modified Grain method)
    Subcooled liquid VP: 3.86E-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):  114.7
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.326E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -14.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8057
   Biowin2 (Non-Linear Model)     :   0.7623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0039
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4692
 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):  5.15E-012 Pa (3.86E-014 mm Hg)
  Log Koa (Koawin est  ): 17.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E+005 
       Octanol/air (Koa) model:  4.01E+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 = 210.2776 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 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    :  7416
      Log Koc:  3.870 

 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 = 1.028 (BCF = 10.66)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.024E+013  hours   (1.677E+012 days)
    Half-Life from Model Lake :  4.39E+014  hours   (1.829E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.0109          1.22         1000       
   Water     20.3            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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