ChemSpider 2D Image | N-(1H-Benzimidazol-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetamide | C16H12N6O2

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

  • Molecular FormulaC16H12N6O2
  • Average mass320.306 Da
  • Monoisotopic mass320.102173 Da
  • ChemSpider ID4087089

More details:

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

1,2,3-Benzotriazine-3(4H)-acetamide, N-1H-benzimidazol-2-yl-4-oxo- [ACD/Index Name]
N-(1H-Benzimidazol-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetamid [German] [ACD/IUPAC Name]
N-(1H-Benzimidazol-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetamide [ACD/IUPAC Name]
N-(1H-Benzimidazol-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acétamide [French] [ACD/IUPAC Name]
900891-01-2 [RN]
N-(1H-benzimidazol-2-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
N-(1H-Benzoimidazol-2-yl)-2-(4-oxo-4H-benzo[d][1,2,3]triazin-3-yl)-acetamide
N-1H-benzimidazol-2-yl-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetamide
N-benzimidazol-2-yl-2-(4-oxobenzo[d]1,2,3-triazin-3-yl)acetamide

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.792
    Molar Refractivity: 87.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.77
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 9.09
    ACD/KOC (pH 5.5): 148.35
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.21
    ACD/KOC (pH 7.4): 231.94
    Polar Surface Area: 103 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 72.0±7.0 dyne/cm
    Molar Volume: 205.0±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-015  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  381.4
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  662.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.647E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -14.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8052
   Biowin2 (Non-Linear Model)     :   0.7598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4371  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0010
   Biowin6 (MITI Non-Linear Model):   0.0116
 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):  1.76E-010 Pa (1.32E-012 mm Hg)
  Log Koa (Koawin est  ): 15.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+004 
       Octanol/air (Koa) model:  2E+003 
   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 = 218.1977 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 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    :  522.7
      Log Koc:  2.718 

 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 = 0.552 (BCF = 3.562)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.186E+012  hours   (3.411E+011 days)
    Half-Life from Model Lake : 8.931E+013  hours   (3.721E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.00196         1.18         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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