ChemSpider 2D Image | N-[2-(4-Fluorophenyl)-6-methyl-2H-benzotriazol-5-yl]-2,4-dimethoxybenzamide | C22H19FN4O3

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

  • Molecular FormulaC22H19FN4O3
  • Average mass406.410 Da
  • Monoisotopic mass406.144104 Da
  • ChemSpider ID7493229

More details:

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

Benzamide, N-[2-(4-fluorophenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-2,4-dimethoxy- [ACD/Index Name]
N-[2-(4-Fluorophenyl)-6-methyl-2H-benzotriazol-5-yl]-2,4-dimethoxybenzamide [ACD/IUPAC Name]
N-[2-(4-Fluorophényl)-6-méthyl-2H-benzotriazol-5-yl]-2,4-diméthoxybenzamide [French] [ACD/IUPAC Name]
N-[2-(4-Fluorphenyl)-6-methyl-2H-benzotriazol-5-yl]-2,4-dimethoxybenzamid [German] [ACD/IUPAC Name]
895082-91-4 [RN]
AC1PN5TJ
AGN-PC-0MOG6C
AKOS000471296
AP-970/43481622
MCULE-2781209854
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC08072009 [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: 1.632
    Molar Refractivity: 109.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 560.25
    ACD/KOC (pH 5.5): 3227.71
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 560.22
    ACD/KOC (pH 7.4): 3227.51
    Polar Surface Area: 78 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 45.5±7.0 dyne/cm
    Molar Volume: 307.9±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-013  (Modified Grain method)
    Subcooled liquid VP: 8.13E-011 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):  1.107
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -16.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.632
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2727
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6488  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1538
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7655
 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):  1.08E-008 Pa (8.13E-011 mm Hg)
  Log Koa (Koawin est  ): 20.632
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  277 
       Octanol/air (Koa) model:  1.05E+008 
   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 = 205.0603 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 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    :  6.844E+005
      Log Koc:  5.835 

 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 = 2.368 (BCF = 233.1)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.166E+015  hours   (9.024E+013 days)
    Half-Life from Model Lake : 2.363E+016  hours   (9.844E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       1.78e-008       1.25         1000       
   Water     4.07            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.66            3.89e+004    0          
     Persistence Time: 8.1e+003 hr

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