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ChemSpider 2D Image | 3-Bromo-N-(6-methyl-2-phenyl-2H-benzotriazol-5-yl)benzamide | C20H15BrN4O

3-Bromo-N-(6-methyl-2-phenyl-2H-benzotriazol-5-yl)benzamide

  • Molecular FormulaC20H15BrN4O
  • Average mass407.263 Da
  • Monoisotopic mass406.042908 Da
  • ChemSpider ID1129819

More details:

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

3-Brom-N-(6-methyl-2-phenyl-2H-benzotriazol-5-yl)benzamid [German] [ACD/IUPAC Name]
3-Bromo-N-(6-methyl-2-phenyl-2H-benzotriazol-5-yl)benzamide [ACD/IUPAC Name]
3-Bromo-N-(6-méthyl-2-phényl-2H-benzotriazol-5-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-bromo-N-(6-methyl-2-phenyl-2H-1,2,3-benzotriazol-5-yl)- [ACD/Index Name]
3-bromo-N-(6-methyl-2-phenyl-2H-1,2,3-benzotriazol-5-yl)benzamide
3-Bromo-N-(6-methyl-2-phenyl-2H-benzotriazol-5-yl)-benzamide
3-bromo-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
425647-00-3 [RN]

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

ZINC01185453 [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: 1.699
    Molar Refractivity: 105.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.91
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2833.28
    ACD/KOC (pH 5.5): 10297.67
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2833.27
    ACD/KOC (pH 7.4): 10297.62
    Polar Surface Area: 60 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 274.3±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-013  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  0.3872
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.747E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -14.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8362
   Biowin2 (Non-Linear Model)     :   0.6491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0561  (months      )
   Biowin4 (Primary Survey Model) :   3.2484  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0742
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9351
 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):  2.49E-008 Pa (1.87E-010 mm Hg)
  Log Koa (Koawin est  ): 19.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  120 
       Octanol/air (Koa) model:  3.66E+006 
   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 =   7.3058 E-12 cm3/molecule-sec
      Half-Life =     1.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.569 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    :  1.323E+006
      Log Koc:  6.122 

 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 = 2.774 (BCF = 594.3)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.225E+013  hours   (9.271E+011 days)
    Half-Life from Model Lake : 2.427E+014  hours   (1.011E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       1.89e-006       35.1         1000       
   Water     7.65            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  7.73            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

    Click to predict properties on the Chemicalize site


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