ChemSpider 2D Image | 5-Bromo-N'-[(E)-(4-hydroxyphenyl)methylene]-2-furohydrazide | C12H9BrN2O3

5-Bromo-N'-[(E)-(4-hydroxyphenyl)methylene]-2-furohydrazide

  • Molecular FormulaC12H9BrN2O3
  • Average mass309.116 Da
  • Monoisotopic mass307.979645 Da
  • ChemSpider ID12548631

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Furancarboxylic acid, 5-bromo-, 2-[(1E)-(4-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
5-Brom-N'-[(E)-(4-hydroxyphenyl)methylen]-2-furohydrazid [German] [ACD/IUPAC Name]
5-Bromo-N'-[(E)-(4-hydroxyphenyl)methylene]-2-furohydrazide [ACD/IUPAC Name]
5-Bromo-N'-[(E)-(4-hydroxyphényl)méthylène]-2-furohydrazide [French] [ACD/IUPAC Name]
(E)-5-bromo-N'-(4-hydroxybenzylidene)furan-2-carbohydrazide
2-furancarboxylic acid, 5-bromo-, [(1E)-(4-hydroxyphenyl)methylene]hydrazide
2-furancarboxylic acid, 5-bromo-, [(4-hydroxyphenyl)methylene]hydrazide
351492-20-1 [RN]
5-Bromo-furan-2-carboxylic acid (4-hydroxy-benzylidene)-hydrazide
5-bromo-N'-(4-hydroxybenzylidene)-2-furohydrazide
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.645
    Molar Refractivity: 69.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 96.74
    ACD/KOC (pH 5.5): 918.04
    ACD/LogD (pH 7.4): 2.90
    ACD/BCF (pH 7.4): 94.41
    ACD/KOC (pH 7.4): 895.98
    Polar Surface Area: 75 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 191.9±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
    Subcooled liquid VP: 7.08E-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):  436.9
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6844.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -12.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6059
   Biowin2 (Non-Linear Model)     :   0.1043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4364  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0631
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3773
 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):  9.44E-006 Pa (7.08E-008 mm Hg)
  Log Koa (Koawin est  ): 14.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.318 
       Octanol/air (Koa) model:  61.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.9261 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.051E+004
      Log Koc:  4.022 

 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 = 1.081 (BCF = 12.05)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.199E+010  hours   (2.166E+009 days)
    Half-Life from Model Lake : 5.672E+011  hours   (2.363E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       2.91e-006       3.62         1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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