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Search term: MF = 'C_{15}H_{13}FN_{4}O'
ChemSpider 2D Image | N-[2-(4-Fluorophenyl)-6-methyl-2H-benzotriazol-5-yl]acetamide | C15H13FN4O

N-[2-(4-Fluorophenyl)-6-methyl-2H-benzotriazol-5-yl]acetamide

  • Molecular FormulaC15H13FN4O
  • Average mass284.288 Da
  • Monoisotopic mass284.107330 Da
  • ChemSpider ID12815693

More details:

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

Acetamide, N-[2-(4-fluorophenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]- [ACD/Index Name]
N-[2-(4-Fluorophenyl)-6-methyl-2H-benzotriazol-5-yl]acetamide [ACD/IUPAC Name]
N-[2-(4-Fluorophényl)-6-méthyl-2H-benzotriazol-5-yl]acétamide [French] [ACD/IUPAC Name]
N-[2-(4-Fluorphenyl)-6-methyl-2H-benzotriazol-5-yl]acetamid [German] [ACD/IUPAC Name]
900779-12-6 [RN]
N-[2-(4-fluorophenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]acetamide
N-[2-(4-Fluoro-phenyl)-6-methyl-2H-benzotriazol-5-yl]-acetamide
N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]acetamide

    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: 1.652
    Molar Refractivity: 77.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 98.08
    ACD/KOC (pH 5.5): 927.22
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 98.08
    ACD/KOC (pH 7.4): 927.23
    Polar Surface Area: 60 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 211.9±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    Subcooled liquid VP: 9.54E-008 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):  191.7
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  363.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.478E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -13.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0670
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0349  (months      )
   Biowin4 (Primary Survey Model) :   3.5879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1016
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7557
 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):  1.27E-005 Pa (9.54E-008 mm Hg)
  Log Koa (Koawin est  ): 15.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  1.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2479 E-12 cm3/molecule-sec
      Half-Life =     2.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.389E+005
      Log Koc:  5.143 

 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 = 1.011 (BCF = 10.25)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.256E+012  hours   (5.233E+010 days)
    Half-Life from Model Lake :  1.37E+013  hours   (5.709E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       6.82e-008       48.9         1000       
   Water     18.8            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.1             1.3e+004     0          
     Persistence Time: 2.11e+003 hr

    Click to predict properties on the Chemicalize site


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