Found 283 results

Search term: MF = 'C_{22}H_{17}BrN_{4}O_{4}'
ChemSpider 2D Image | 5-Bromo-N'-{(E)-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylene}-1-benzofuran-2-carbohydrazide | C22H17BrN4O4

5-Bromo-N'-{(E)-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylene}-1-benzofuran-2-carbohydrazide

  • Molecular FormulaC22H17BrN4O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5273033

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Benzofurancarboxylic acid, 5-bromo-, 2-[(1E)-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylene]hydrazide [ACD/Index Name]
5-Brom-N'-{(E)-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylen}-1-benzofuran-2-carbohydrazid [German] [ACD/IUPAC Name]
5-Bromo-N'-{(E)-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylene}-1-benzofuran-2-carbohydrazide [ACD/IUPAC Name]
5-Bromo-N'-{(E)-[2,5-diméthyl-1-(3-nitrophényl)-1H-pyrrol-3-yl]méthylène}-1-benzofurane-2-carbohydrazide [French] [ACD/IUPAC Name]
347389-10-0 [RN]
5-Bromo-benzofuran-2-carboxylic acid [2,5-dimethyl-1-(3-nitro-phenyl)-1H-pyrrol-3-ylmethylene]-hydrazide
5-bromo-N-[(E)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
5-bromo-N'-{(E)-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylidene}-1-benzofuran-2-carbohydrazide

    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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-015  (Modified Grain method)
    Subcooled liquid VP: 3.78E-012 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):  0.007257
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.704E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -16.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2124
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6803  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7544  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5934
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9473
 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):  5.04E-010 Pa (3.78E-012 mm Hg)
  Log Koa (Koawin est  ): 22.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E+003 
       Octanol/air (Koa) model:  3.72E+009 
   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 = 217.5331 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 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    :  4.75E+006
      Log Koc:  6.677 

 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 = 3.559 (BCF = 3623)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.353E+015  hours   (9.802E+013 days)
    Half-Life from Model Lake : 2.566E+016  hours   (1.069E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       3.16e-007       1.18         1000       
   Water     1.91            4.32e+003    1000       
   Soil      70.2            8.64e+003    1000       
   Sediment  27.9            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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