ChemSpider 2D Image | 2-(2H-Benzotriazol-2-yl)-4-methylphenyl 5-bromo-2-furoate | C18H12BrN3O3

2-(2H-Benzotriazol-2-yl)-4-methylphenyl 5-bromo-2-furoate

  • Molecular FormulaC18H12BrN3O3
  • Average mass398.210 Da
  • Monoisotopic mass397.006195 Da
  • ChemSpider ID875882

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

2-(2H-Benzotriazol-2-yl)-4-methylphenyl 5-bromo-2-furoate [ACD/IUPAC Name]
2-(2H-Benzotriazol-2-yl)-4-methylphenyl-5-brom-2-furoat [German] [ACD/IUPAC Name]
2-Furancarboxylic acid, 5-bromo-, 2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl ester [ACD/Index Name]
5-Bromo-2-furoate de 2-(2H-benzotriazol-2-yl)-4-méthylphényle [French] [ACD/IUPAC Name]
[2-(benzotriazol-2-yl)-4-methylphenyl] 5-bromofuran-2-carboxylate
2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenyl 5-bromo-2-furoate
2-(2H-benzo[d][1,2,3]triazol-2-yl)-4-methylphenyl 5-bromofuran-2-carboxylate
2-(2-hydrobenzotriazol-2-yl)-4-methylphenyl 5-bromofuran-2-carboxylate
331277-56-6 [RN]
AC1LK9I0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36518051 [DBID]
ZINC00675929 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 580.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.0±32.9 °C
    Index of Refraction: 1.696
    Molar Refractivity: 96.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.84
    ACD/LogD (pH 5.5): 4.98
    ACD/BCF (pH 5.5): 3570.89
    ACD/KOC (pH 5.5): 12152.58
    ACD/LogD (pH 7.4): 4.98
    ACD/BCF (pH 7.4): 3570.96
    ACD/KOC (pH 7.4): 12152.84
    Polar Surface Area: 70 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 55.6±7.0 dyne/cm
    Molar Volume: 250.4±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-010  (Modified Grain method)
    Subcooled liquid VP: 3.84E-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):  0.4151
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.276E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -10.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6765
   Biowin2 (Non-Linear Model)     :   0.5824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2485  (months      )
   Biowin4 (Primary Survey Model) :   3.2801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1534
   Biowin6 (MITI Non-Linear Model):   0.0257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2227
 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):  5.12E-006 Pa (3.84E-008 mm Hg)
  Log Koa (Koawin est  ): 15.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  374 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8723 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.583E+005
      Log Koc:  5.747 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.147E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.225  days   
  Kb Half-Life at pH 7:     112.249  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.797 (BCF = 627.2)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.098E+009  hours   (8.74E+007 days)
    Half-Life from Model Lake : 2.288E+010  hours   (9.534E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       8.03e-005       8.32         1000       
   Water     7.59            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  8.22            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

    Click to predict properties on the Chemicalize site


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