ChemSpider 2D Image | N-(2-Fluorophenyl)-6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanamide | C19H19FN4O2

N-(2-Fluorophenyl)-6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanamide

  • Molecular FormulaC19H19FN4O2
  • Average mass354.378 Da
  • Monoisotopic mass354.149200 Da
  • ChemSpider ID4089046

More details:

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

1,2,3-Benzotriazine-3(4H)-hexanamide, N-(2-fluorophenyl)-4-oxo- [ACD/Index Name]
N-(2-Fluorophenyl)-6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanamide [ACD/IUPAC Name]
N-(2-Fluorophényl)-6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanamide [French] [ACD/IUPAC Name]
N-(2-Fluorphenyl)-6-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)hexanamid [German] [ACD/IUPAC Name]
880811-20-1 [RN]
MFCD06650475
N-(2-fluorophenyl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
N-(2-fluorophenyl)-6-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)hexanamide
N-(2-fluorophenyl)-6-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)hexanamide
N-(2-fluorophenyl)-6-(4-oxobenzo[d]1,2,3-triazin-3-yl)hexanamide

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

ZINC05271673 [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: 1.624
    Molar Refractivity: 97.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 164.26
    ACD/KOC (pH 5.5): 1341.17
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 164.26
    ACD/KOC (pH 7.4): 1341.17
    Polar Surface Area: 74 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 275.2±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):  562.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-012  (Modified Grain method)
    Subcooled liquid VP: 6.75E-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):  6.917
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.036E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -10.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0210
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9549  (months      )
   Biowin4 (Primary Survey Model) :   3.5553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1147
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3653
 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):  9E-008 Pa (6.75E-010 mm Hg)
  Log Koa (Koawin est  ): 14.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.3 
       Octanol/air (Koa) model:  47.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3950 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2561
      Log Koc:  3.408 

 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 = 1.938 (BCF = 86.67)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.213E+009  hours   (1.339E+008 days)
    Half-Life from Model Lake : 3.505E+010  hours   (1.461E+009 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       0.00345         7.92         1000       
   Water     9.42            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.68            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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