ChemSpider 2D Image | 1H-Benzotriazol-1-yl(3-bromo-4-methylphenyl)methanone | C14H10BrN3O

1H-Benzotriazol-1-yl(3-bromo-4-methylphenyl)methanone

  • Molecular FormulaC14H10BrN3O
  • Average mass316.153 Da
  • Monoisotopic mass315.000702 Da
  • ChemSpider ID2172039

More details:

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

1H-Benzotriazol-1-yl(3-brom-4-methylphenyl)methanon [German] [ACD/IUPAC Name]
1H-Benzotriazol-1-yl(3-bromo-4-methylphenyl)methanone [ACD/IUPAC Name]
1H-Benzotriazol-1-yl(3-bromo-4-méthylphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, 1H-1,2,3-benzotriazol-1-yl(3-bromo-4-methylphenyl)- [ACD/Index Name]
1-(3-bromo-4-methylbenzoyl)-1H-1,2,3-benzotriazole
337314-37-1 [RN]
benzotriazol-1-yl-(3-bromo-4-methylphenyl)methanone
Benzotriazol-1-yl-(3-bromo-4-methyl-phenyl)-methanone
benzotriazolyl 3-bromo-4-methylphenyl ketone

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

A1925/0080961 [DBID]
AG-205/12140282 [DBID]
ZINC04190060 [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: 484.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 246.7±31.5 °C
    Index of Refraction: 1.697
    Molar Refractivity: 77.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 160.81
    ACD/KOC (pH 5.5): 1320.95
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 160.81
    ACD/KOC (pH 7.4): 1320.95
    Polar Surface Area: 48 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 201.7±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-008  (Modified Grain method)
    Subcooled liquid VP: 2.75E-006 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):  2.87
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.106E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -6.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5414
   Biowin2 (Non-Linear Model)     :   0.0703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2897  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1696  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0373
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2037
 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):  0.000367 Pa (2.75E-006 mm Hg)
  Log Koa (Koawin est  ): 10.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00818 
       Octanol/air (Koa) model:  0.0144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.228 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.536 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4660 E-12 cm3/molecule-sec
      Half-Life =     4.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.979E+004
      Log Koc:  4.296 

 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 = 2.489 (BCF = 308)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.811E+005  hours   (7544 days)
    Half-Life from Model Lake : 1.975E+006  hours   (8.23E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.0533          104          1000       
   Water     10.9            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.57            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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