ChemSpider 2D Image | 2-(2H-Benzotriazol-2-yl)-4-methylphenyl 3-bromo-4-methylbenzoate | C21H16BrN3O2

2-(2H-Benzotriazol-2-yl)-4-methylphenyl 3-bromo-4-methylbenzoate

  • Molecular FormulaC21H16BrN3O2
  • Average mass422.275 Da
  • Monoisotopic mass421.042572 Da
  • ChemSpider ID1024309

More details:

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

2-(2H-Benzotriazol-2-yl)-4-methylphenyl 3-bromo-4-methylbenzoate [ACD/IUPAC Name]
2-(2H-Benzotriazol-2-yl)-4-methylphenyl-3-brom-4-methylbenzoat [German] [ACD/IUPAC Name]
3-Bromo-4-méthylbenzoate de 2-(2H-benzotriazol-2-yl)-4-méthylphényle [French] [ACD/IUPAC Name]
Benzoic acid, 3-bromo-4-methyl-, 2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl ester [ACD/Index Name]
[2-(benzotriazol-2-yl)-4-methylphenyl] 3-bromo-4-methylbenzoate
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 3-bromo-4-methylbenzoate
355372-67-7 [RN]
3-Bromo-4-methyl-benzoic acid 2-benzotriazol-2-yl-4-methyl-phenyl ester
BZNCCAYCOYJAFL-UHFFFAOYSA-N

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

AK-918/12141807 [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: 618.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.7±3.0 kJ/mol
    Flash Point: 327.7±34.3 °C
    Index of Refraction: 1.669
    Molar Refractivity: 108.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.34
    ACD/LogD (pH 5.5): 5.77
    ACD/BCF (pH 5.5): 14229.41
    ACD/KOC (pH 5.5): 32691.61
    ACD/LogD (pH 7.4): 5.77
    ACD/BCF (pH 7.4): 14229.74
    ACD/KOC (pH 7.4): 32692.36
    Polar Surface Area: 57 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 291.3±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-011  (Modified Grain method)
    Subcooled liquid VP: 6E-009 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):  0.01783
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -10.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7197
   Biowin2 (Non-Linear Model)     :   0.6383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1205  (months      )
   Biowin4 (Primary Survey Model) :   3.1769  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1315
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6899
 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):  8E-007 Pa (6E-009 mm Hg)
  Log Koa (Koawin est  ): 16.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75 
       Octanol/air (Koa) model:  9.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0973 E-12 cm3/molecule-sec
      Half-Life =     1.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.702E+006
      Log Koc:  6.231 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.293E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.673  days   
  Kb Half-Life at pH 7:      96.735  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.895 (BCF = 7851)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.953E+009  hours   (8.138E+007 days)
    Half-Life from Model Lake : 2.131E+010  hours   (8.878E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.000356        28.2         1000       
   Water     2.47            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  46.7            1.3e+004     0          
     Persistence Time: 5.17e+003 hr

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