ChemSpider 2D Image | 3-(4-Bromobenzyl)-1,2,3-benzotriazin-4(3H)-one | C14H10BrN3O

3-(4-Bromobenzyl)-1,2,3-benzotriazin-4(3H)-one

  • Molecular FormulaC14H10BrN3O
  • Average mass316.153 Da
  • Monoisotopic mass315.000702 Da
  • ChemSpider ID1050976

More details:






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

1,2,3-Benzotriazin-4(3H)-one, 3-[(4-bromophenyl)methyl]- [ACD/Index Name]
3-(4-Brombenzyl)-1,2,3-benzotriazin-4(3H)-on [German] [ACD/IUPAC Name]
3-(4-Bromobenzyl)-1,2,3-benzotriazin-4(3H)-one [ACD/IUPAC Name]
3-(4-Bromobenzyl)-1,2,3-benzotriazin-4(3H)-one [French] [ACD/IUPAC Name]
3-(4-Bromo-benzyl)-3H-benzo[d][1,2,3]triazin-4-one
3-[(4-bromophenyl)methyl]-3,4-dihydro-1,2,3-benzotriazin-4-one
3-[(4-bromophenyl)methyl]benzo[d]1,2,3-triazin-4-one
478246-15-0 [RN]
MFCD01315990 [MDL number]

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

ZINC01061240 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.6±0.1 g/cm3
    Boiling Point: 455.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 229.4±29.3 °C
    Index of Refraction: 1.695
    Molar Refractivity: 77.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 450.58
    ACD/KOC (pH 5.5): 2761.70
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 450.58
    ACD/KOC (pH 7.4): 2761.70
    Polar Surface Area: 45 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 202.5±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) =  4.15
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  442.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  185.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.62E-008  (Modified Grain method)
        Subcooled liquid VP: 7.72E-007 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):  2.792
           log Kow used: 4.16 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.0562 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.29E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.414E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.15  (KowWin est)
      Log Kaw used:  -9.029  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.179
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4867
       Biowin2 (Non-Linear Model)     :   0.0408
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3645  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2381  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0516
       Biowin6 (MITI Non-Linear Model):   0.0139
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0653
     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):  0.000103 Pa (7.72E-007 mm Hg)
      Log Koa (Koawin est  ): 13.179
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0291 
           Octanol/air (Koa) model:  3.71 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.513 
           Mackay model           :  0.7 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  20.6505 E-12 cm3/molecule-sec
          Half-Life =     0.518 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.215 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.606 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1524
          Log Koc:  3.183 
    
     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 = 2.499 (BCF = 315.8)
           log Kow used: 4.16 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.546E+007  hours   (1.894E+006 days)
        Half-Life from Model Lake : 4.959E+008  hours   (2.066E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              37.35  percent
        Total biodegradation:        0.38  percent
        Total sludge adsorption:    36.97  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       0.000398        12.4         1000       
       Water     10.7            900          1000       
       Soil      85.7            1.8e+003     1000       
       Sediment  3.59            8.1e+003     0          
         Persistence Time: 1.91e+003 hr
    
    
    
    
                        

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