ChemSpider 2D Image | Ethyl (2E)-2-{[5-(2-bromo-4-nitrophenyl)-2-furyl]methylene}hydrazinecarboxylate | C14H12BrN3O5

Ethyl (2E)-2-{[5-(2-bromo-4-nitrophenyl)-2-furyl]methylene}hydrazinecarboxylate

  • Molecular FormulaC14H12BrN3O5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5262235

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-{[5-(2-Bromo-4-nitrophényl)-2-furyl]méthylène}hydrazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl (2E)-2-{[5-(2-bromo-4-nitrophenyl)-2-furyl]methylene}hydrazinecarboxylate [ACD/IUPAC Name]
Ethyl-(2E)-2-{[5-(2-brom-4-nitrophenyl)-2-furyl]methylen}hydrazincarboxylat [German] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 2-[[5-(2-bromo-4-nitrophenyl)-2-furanyl]methylene]-, ethyl ester, (2E)- [ACD/Index Name]
381713-98-0 [RN]
ethyl (2E)-2-{[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene}hydrazinecarboxylate
ethyl N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate
N'-[5-(2-Bromo-4-nitro-phenyl)-furan-2-ylmethylene]-hydrazinecarboxylic acid ethyl ester

    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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-009  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  0.8037
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.528E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -10.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1502
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0490  (months      )
   Biowin4 (Primary Survey Model) :   3.0345  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3645
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1244
 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):  3.29E-005 Pa (2.47E-007 mm Hg)
  Log Koa (Koawin est  ): 14.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0911 
       Octanol/air (Koa) model:  32.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.767 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.8396 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.384 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.6E+004
      Log Koc:  4.820 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.683E-005  L/mol-sec
  Kb Half-Life at pH 8:     818.450  years  
  Kb Half-Life at pH 7:    8184.498  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.276 (BCF = 188.9)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.355E+008  hours   (3.481E+007 days)
    Half-Life from Model Lake : 9.114E+009  hours   (3.798E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       3.64e-005       4.77         1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.89            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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