ChemSpider 2D Image | N'-[(E)-(5-Bromo-2-hydroxyphenyl)methylene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide | C11H10BrN5O2

N'-[(E)-(5-Bromo-2-hydroxyphenyl)methylene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide

  • Molecular FormulaC11H10BrN5O2
  • Average mass324.133 Da
  • Monoisotopic mass323.001770 Da
  • ChemSpider ID10853055
  • Double-bond stereo - Double-bond stereo


More details:






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

1H-1,2,4-Triazole-1-acetic acid, 2-[(1E)-(5-bromo-2-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(5-Brom-2-hydroxyphenyl)methylen]-2-(1H-1,2,4-triazol-1-yl)acetohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(5-Bromo-2-hydroxyphenyl)methylene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide [ACD/IUPAC Name]
N'-[(E)-(5-Bromo-2-hydroxyphényl)méthylène]-2-(1H-1,2,4-triazol-1-yl)acétohydrazide [French] [ACD/IUPAC Name]
(E)-N'-(5-bromo-2-hydroxybenzylidene)-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
303126-70-7 [RN]
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.704
Molar Refractivity: 73.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.17
ACD/KOC (pH 5.5): 219.62
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 7.32
ACD/KOC (pH 7.4): 122.01
Polar Surface Area: 92 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 64.7±7.0 dyne/cm
Molar Volume: 189.5±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-010  (Modified Grain method)
    Subcooled liquid VP: 8.83E-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):  1494
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1088e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.055E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -14.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5987
   Biowin2 (Non-Linear Model)     :   0.0860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0596
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4987
 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):  1.18E-006 Pa (8.83E-009 mm Hg)
  Log Koa (Koawin est  ): 16.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55 
       Octanol/air (Koa) model:  5.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8753 E-12 cm3/molecule-sec
      Half-Life =     0.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.746E+004
      Log Koc:  4.676 

 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 = 0.520 (BCF = 3.309)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.379E+013  hours   (9.914E+011 days)
    Half-Life from Model Lake : 2.596E+014  hours   (1.082E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       6.82e-008       12.9         1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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