ChemSpider 2D Image | 2-(2H-Benzotriazol-2-yl)-N'-[(E)-(5-bromo-2-methoxyphenyl)methylene]acetohydrazide | C16H14BrN5O2

2-(2H-Benzotriazol-2-yl)-N'-[(E)-(5-bromo-2-methoxyphenyl)methylene]acetohydrazide

  • Molecular FormulaC16H14BrN5O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5266389

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(2H-Benzotriazol-2-yl)-N'-[(E)-(5-brom-2-methoxyphenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-(2H-Benzotriazol-2-yl)-N'-[(E)-(5-bromo-2-methoxyphenyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-(2H-Benzotriazol-2-yl)-N'-[(E)-(5-bromo-2-méthoxyphényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
2H-1,2,3-Benzotriazole-2-acetic acid, 2-[(1E)-(5-bromo-2-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
2-(2H-1,2,3-benzotriazol-2-yl)-N'-(5-bromo-2-methoxybenzylidene)acetohydrazide
2-(2H-benzotriazol-2-yl)-N'-[(E)-(5-bromo-2-methoxyphenyl)methylidene]acetohydrazide
2-(benzotriazol-2-yl)-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
342034-11-1 [RN]
N-[(1E)-2-(5-bromo-2-methoxyphenyl)-1-azavinyl]-2-(2-hydrobenzotriazol-2-yl)acetamide

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

AK-968/11492089 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  4.953
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  319.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -13.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5843
   Biowin2 (Non-Linear Model)     :   0.1263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1471  (months      )
   Biowin4 (Primary Survey Model) :   3.2112  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0168
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3256
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 16.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  5.56E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3870 E-12 cm3/molecule-sec
      Half-Life =     0.615 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.316E+005
      Log Koc:  5.365 

 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 = 1.882 (BCF = 76.26)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.767E+011  hours   (1.986E+010 days)
    Half-Life from Model Lake :   5.2E+012  hours   (2.167E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       8.49e-006       14.8         1000       
   Water     9.51            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.561           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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