ChemSpider 2D Image | N'-[(E)-(6-Bromo-1,3-benzodioxol-5-yl)methylene]-5-methyl-2-furohydrazide | C14H11BrN2O4

N'-[(E)-(6-Bromo-1,3-benzodioxol-5-yl)methylene]-5-methyl-2-furohydrazide

  • Molecular FormulaC14H11BrN2O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5269274

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Furancarboxylic acid, 5-methyl-, 2-[(1E)-(6-bromo-1,3-benzodioxol-5-yl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(6-Brom-1,3-benzodioxol-5-yl)methylen]-5-methyl-2-furohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(6-Bromo-1,3-benzodioxol-5-yl)methylene]-5-methyl-2-furohydrazide [ACD/IUPAC Name]
N'-[(E)-(6-Bromo-1,3-benzodioxol-5-yl)méthylène]-5-méthyl-2-furohydrazide [French] [ACD/IUPAC Name]
340693-95-0 [RN]
BYEMDSJUQXATDA-OMCISZLKSA-N
N'-[(1E)-(6-bromo-2H-1,3-benzodioxol-5-yl)methylidene]-5-methylfuran-2-carbohydrazide
N-[(1E)-2-(6-bromo(2H-benzo[d]1,3-dioxolan-5-yl))-1-azavinyl](5-methyl(2-furyl))carboxamide
N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5-methylfuran-2-carbohydrazide
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methylfuran-2-carboxamide

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

A1154/0054009 [DBID]
AG-205/36711031 [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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-009  (Modified Grain method)
    Subcooled liquid VP: 2.66E-007 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):  123.4
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  275.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.664E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -11.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3088
   Biowin2 (Non-Linear Model)     :   0.0137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1433  (months      )
   Biowin4 (Primary Survey Model) :   3.1850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1122
   Biowin6 (MITI Non-Linear Model):   0.0257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0836
 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):  3.55E-005 Pa (2.66E-007 mm Hg)
  Log Koa (Koawin est  ): 13.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0846 
       Octanol/air (Koa) model:  2.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.1456 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  662.2
      Log Koc:  2.821 

 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 = 0.822 (BCF = 6.631)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.723E+009  hours   (2.384E+008 days)
    Half-Life from Model Lake : 6.243E+010  hours   (2.601E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       7.41e-006       2.42         1000       
   Water     23.6            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  0.091           1.3e+004     0          
     Persistence Time: 1.88e+003 hr

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