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Search term: MF = 'C_{9}H_{8}ClN_{3}O_{4}'
ChemSpider 2D Image | Methyl (2E)-2-(4-chloro-3-nitrobenzylidene)hydrazinecarboxylate | C9H8ClN3O4

Methyl (2E)-2-(4-chloro-3-nitrobenzylidene)hydrazinecarboxylate

  • Molecular FormulaC9H8ClN3O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5272721

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(4-Chloro-3-nitrobenzylidène)hydrazinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 2-[(4-chloro-3-nitrophenyl)methylene]-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-2-(4-chloro-3-nitrobenzylidene)hydrazinecarboxylate [ACD/IUPAC Name]
Methyl-(2E)-2-(4-chlor-3-nitrobenzyliden)hydrazincarboxylat [German] [ACD/IUPAC Name]
103413-08-7 [RN]
methyl N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]carbamate
N-[(1E)-2-(4-chloro-3-nitrophenyl)-1-azavinyl]methoxycarboxamide

    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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-006  (Modified Grain method)
    Subcooled liquid VP: 7.49E-005 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):  172.9
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  361.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.261E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -8.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1374
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2023  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2204
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1130
 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):  0.00999 Pa (7.49E-005 mm Hg)
  Log Koa (Koawin est  ): 10.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0003 
       Octanol/air (Koa) model:  0.0235 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  0.653 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4991 E-12 cm3/molecule-sec
      Half-Life =     1.945 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.341 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1747
      Log Koc:  3.242 

 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 = 0.836 (BCF = 6.857)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.759E+007  hours   (1.566E+006 days)
    Half-Life from Model Lake : 4.101E+008  hours   (1.709E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.000244        46.7         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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