ChemSpider 2D Image | N'-[(E)-(5-Bromo-2,4-dimethoxyphenyl)methylene]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide | C17H17BrN6O3

N'-[(E)-(5-Bromo-2,4-dimethoxyphenyl)methylene]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide

  • Molecular FormulaC17H17BrN6O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5262596

  • Double-bond stereo - Double-bond stereo

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-2-carboxylic acid, 5,7-dimethyl-, 2-[(1E)-(5-bromo-2,4-dimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(5-Brom-2,4-dimethoxyphenyl)methylen]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(5-Bromo-2,4-dimethoxyphenyl)methylene]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(5-Bromo-2,4-diméthoxyphényl)méthylène]-5,7-diméthyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide [French] [ACD/IUPAC Name]
329071-52-5 [RN]
5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid (5-bromo-2,4-dimethoxy-benzylidene)-hydrazide
N-[(1E)-2-(5-bromo-2,4-dimethoxyphenyl)-1-azavinyl](5,7-dimethyl(8-hydro-1,2,4 -triazolo[1,5-a]pyrimidin-2-yl))carboxamide
N-[(1E)-2-(5-bromo-2,4-dimethoxyphenyl)-1-azavinyl](5,7-dimethyl(8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2-yl))carboxamide
N-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
N'-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylidene]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carbohydrazide
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    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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-013  (Modified Grain method)
    Subcooled liquid VP: 2.6E-010 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):  7.011
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  784.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.676E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -16.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8041
   Biowin2 (Non-Linear Model)     :   0.6962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8398  (months      )
   Biowin4 (Primary Survey Model) :   3.0863  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0791
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0362
 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):  3.47E-008 Pa (2.6E-010 mm Hg)
  Log Koa (Koawin est  ): 19.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  86.5 
       Octanol/air (Koa) model:  7.41E+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 =  93.1524 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.104E+004
      Log Koc:  4.043 

 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 = 1.493 (BCF = 31.15)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.123E+015  hours   (8.846E+013 days)
    Half-Life from Model Lake : 2.316E+016  hours   (9.651E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       1.72e-008       2.76         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.204           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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