ChemSpider 2D Image | 5-Bromo-N'-[(E)-(5-methyl-2-thienyl)methylene]-2-furohydrazide | C11H9BrN2O2S

5-Bromo-N'-[(E)-(5-methyl-2-thienyl)methylene]-2-furohydrazide

  • Molecular FormulaC11H9BrN2O2S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5266895

  • 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)-(5-methyl-2-thienyl)methylene]hydrazide [ACD/Index Name]
5-Brom-N'-[(E)-(5-methyl-2-thienyl)methylen]-2-furohydrazid [German] [ACD/IUPAC Name]
5-Bromo-N'-[(E)-(5-methyl-2-thienyl)methylene]-2-furohydrazide [ACD/IUPAC Name]
5-Bromo-N'-[(E)-(5-méthyl-2-thiényl)méthylène]-2-furohydrazide [French] [ACD/IUPAC Name]
354140-44-6 [RN]
5-Bromo-furan-2-carboxylic acid (5-methyl-thiophen-2-ylmethylene)-hydrazide
5-bromo-N'-[(E)-(5-methylthiophen-2-yl)methylidene]furan-2-carbohydrazide
5-bromo-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]furan-2-carboxamide
5-BROMO-N`-[(1E)-(5-METHYLTHIOPHEN-2-YL)METHYLIDENE]FURAN-2-CARBOHYDRAZIDE
MFCD01107071
More...

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

AK-968/37005269 [DBID]

    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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-008  (Modified Grain method)
    Subcooled liquid VP: 1.17E-006 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):  20.54
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  181.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.417E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -8.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5428
   Biowin2 (Non-Linear Model)     :   0.0732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2963  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1739  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0118
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1157
 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):  0.000156 Pa (1.17E-006 mm Hg)
  Log Koa (Koawin est  ): 11.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  0.0762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.41 
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  0.859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.7557 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5699
      Log Koc:  3.756 

 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 = 1.734 (BCF = 54.17)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.089E+006  hours   (3.787E+005 days)
    Half-Life from Model Lake : 9.915E+007  hours   (4.131E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.00165         4.22         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.405           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement