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

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

  • Molecular FormulaC11H10BrN5O2
  • Average mass324.133 Da
  • Monoisotopic mass323.001770 Da
  • ChemSpider ID7968737

  • Double-bond stereo - Double-bond stereo

More details:

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

5-[(2E)-2-(3-Brom-4-methoxybenzyliden)hydrazino]-1,2,4-triazin-3(2H)-on [German] [ACD/IUPAC Name]
5-[(2E)-2-(3-Bromo-4-methoxybenzylidene)hydrazino]-1,2,4-triazin-3(2H)-one [ACD/IUPAC Name]
5-[(2E)-2-(3-Bromo-4-méthoxybenzylidène)hydrazino]-1,2,4-triazin-3(2H)-one [French] [ACD/IUPAC Name]
Benzaldehyde, 3-bromo-4-methoxy-, 1-[2-(2,3-dihydro-3-oxo-1,2,4-triazin-5-yl)hydrazone] [ACD/Index Name]
3-bromo-4-methoxybenzaldehyde (3-oxo-2,3-dihydro-1,2,4-triazin-5-yl)hydrazone
468750-39-2 [RN]
5-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
5-{[(1E)-2-(3-bromo-4-methoxyphenyl)-1-azavinyl]amino}-2H-1,2,4-triazin-3-one
UGAMUGGKNBQFNM-WLRTZDKTSA-N

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.687
    Molar Refractivity: 73.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.99
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 3.69
    ACD/KOC (pH 5.5): 88.65
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 3.69
    ACD/KOC (pH 7.4): 88.54
    Polar Surface Area: 87 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 58.0±7.0 dyne/cm
    Molar Volume: 191.8±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-010  (Modified Grain method)
    Subcooled liquid VP: 4.69E-008 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):  940.7
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.421E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -11.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6148
   Biowin2 (Non-Linear Model)     :   0.2643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1376
   Biowin6 (MITI Non-Linear Model):   0.0295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7208
 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):  6.25E-006 Pa (4.69E-008 mm Hg)
  Log Koa (Koawin est  ): 12.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.48 
       Octanol/air (Koa) model:  0.575 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.5727 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.501E+004
      Log Koc:  4.740 

 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 = 0.178 (BCF = 1.506)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.32E+009  hours   (3.05E+008 days)
    Half-Life from Model Lake : 7.986E+010  hours   (3.327E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.89e-005       3.35         1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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