ChemSpider 2D Image | 3-[(2E)-2-(5-Bromo-2-hydroxybenzylidene)hydrazino]-6-methyl-1,2,4-triazin-5(2H)-one | C11H10BrN5O2

3-[(2E)-2-(5-Bromo-2-hydroxybenzylidene)hydrazino]-6-methyl-1,2,4-triazin-5(2H)-one

  • Molecular FormulaC11H10BrN5O2
  • Average mass324.133 Da
  • Monoisotopic mass323.001770 Da
  • ChemSpider ID12524806
  • Double-bond stereo - Double-bond stereo


More details:






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

3-[(2E)-2-(5-Brom-2-hydroxybenzyliden)hydrazino]-6-methyl-1,2,4-triazin-5(2H)-on [German] [ACD/IUPAC Name]
3-[(2E)-2-(5-Bromo-2-hydroxybenzylidene)hydrazino]-6-methyl-1,2,4-triazin-5(2H)-one [ACD/IUPAC Name]
3-[(2E)-2-(5-Bromo-2-hydroxybenzylidène)hydrazino]-6-méthyl-1,2,4-triazin-5(2H)-one [French] [ACD/IUPAC Name]
Benzaldehyde, 5-bromo-2-hydroxy-, 1-[2-(4,5-dihydro-6-methyl-5-oxo-1,2,4-triazin-3-yl)hydrazone] [ACD/Index Name]
3-[(2E)-2-(5-bromo-2-hydroxybenzylidene)hydrazinyl]-6-methyl-1,2,4-triazin-5(4H)-one
3-[(2E)-2-[(5-BROMO-2-HYDROXYPHENYL)METHYLIDENE]HYDRAZINYL]-6-METHYL-4H-1,2,4-TRIAZIN-5-ONE
5-bromo-2-hydroxybenzaldehyde (5-hydroxy-6-methyl-1,2,4-triazin-3-yl)hydrazone

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.725
Molar Refractivity: 72.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.74
ACD/KOC (pH 5.5): 314.54
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 12.32
ACD/KOC (pH 7.4): 178.31
Polar Surface Area: 98 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 63.7±7.0 dyne/cm
Molar Volume: 182.5±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-013  (Modified Grain method)
    Subcooled liquid VP: 4.5E-011 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):  24.36
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9947e+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 :   1.60E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.292E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -15.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8089
   Biowin2 (Non-Linear Model)     :   0.5813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1208
   Biowin6 (MITI Non-Linear Model):   0.0351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0162
 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):  6E-009 Pa (4.5E-011 mm Hg)
  Log Koa (Koawin est  ): 18.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  500 
       Octanol/air (Koa) model:  1.79E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6052 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.401E+004
      Log Koc:  4.380 

 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 = 2.131 (BCF = 135.3)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.588E+013  hours   (2.745E+012 days)
    Half-Life from Model Lake : 7.187E+014  hours   (2.995E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       3.79e-006       3.11         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement