ChemSpider 2D Image | (2E)-2-[3-Bromo-4-(cyanomethoxy)-5-ethoxybenzylidene]hydrazinecarboxamide | C12H13BrN4O3

(2E)-2-[3-Bromo-4-(cyanomethoxy)-5-ethoxybenzylidene]hydrazinecarboxamide

  • Molecular FormulaC12H13BrN4O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5267395

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[3-Brom-4-(cyanmethoxy)-5-ethoxybenzyliden]hydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-2-[3-Bromo-4-(cyanomethoxy)-5-ethoxybenzylidene]hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-2-[3-Bromo-4-(cyanométhoxy)-5-éthoxybenzylidène]hydrazinecarboxamide [French] [ACD/IUPAC Name]
(4-{(E)-[(aminocarbonyl)hydrazono]methyl}-2-bromo-6-ethoxyphenoxy)acetonitrile
Hydrazinecarboxamide, 2-[[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylene]-, (2E)- [ACD/Index Name]
(E)-{[3-BROMO-4-(CYANOMETHOXY)-5-ETHOXYPHENYL]METHYLIDENE}AMINOUREA
[(E)-[3-bromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]urea
[(E)-{[3-BROMO-4-(CYANOMETHOXY)-5-ETHOXYPHENYL]METHYLIDENE}AMINO]UREA
{4-[2-(aminocarbonyl)carbohydrazonoyl]-2-bromo-6-ethoxyphenoxy}acetonitrile
495386-73-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40708342 [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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  449.8
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1452.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.727E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -10.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0456
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1106  (months      )
   Biowin4 (Primary Survey Model) :   3.2910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4320
   Biowin6 (MITI Non-Linear Model):   0.1735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0067
 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):  1.64E-005 Pa (1.23E-007 mm Hg)
  Log Koa (Koawin est  ): 11.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  0.185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9764 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.293 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  611
      Log Koc:  2.786 

 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 = 0.136 (BCF = 1.368)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.704E+009  hours   (1.126E+008 days)
    Half-Life from Model Lake : 2.949E+010  hours   (1.229E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.39e-005       6.59         1000       
   Water     42.1            1.44e+003    1000       
   Soil      57.9            2.88e+003    1000       
   Sediment  0.0919          1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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