ChemSpider 2D Image | 2-Methyl-2-propanyl (2E)-2-(4-chloro-3-nitrobenzylidene)hydrazinecarboxylate | C12H14ClN3O4

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

  • Molecular FormulaC12H14ClN3O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5287748

  • 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 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (2E)-2-(4-chloro-3-nitrobenzylidene)hydrazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2E)-2-(4-chlor-3-nitrobenzyliden)hydrazincarboxylat [German] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 2-[(4-chloro-3-nitrophenyl)methylene]-, 1,1-dimethylethyl ester, (2E)- [ACD/Index Name]
Benzaldehyde, 4-chloro-3-nitro-, tert-butoxycarbonylhydrazone
N'-(4-Chloro-3-nitro-benzylidene)-hydrazinecarboxylic acid tert-butyl ester
N-[(1E)-2-(4-chloro-3-nitrophenyl)-1-azavinyl](tert-butoxy)carboxamide
tert-butyl (2E)-2-(4-chloro-3-nitrobenzylidene)hydrazinecarboxylate

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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-006  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  6.819
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.750E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -8.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0665
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9485  (months      )
   Biowin4 (Primary Survey Model) :   2.9882  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2772
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6064
 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):  0.00277 Pa (2.08E-005 mm Hg)
  Log Koa (Koawin est  ): 11.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.235 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0376 
       Mackay model           :  0.0796 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3481 E-12 cm3/molecule-sec
      Half-Life =     2.000 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7111
      Log Koc:  3.852 

 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 = 1.885 (BCF = 76.74)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.733E+007  hours   (7.219E+005 days)
    Half-Life from Model Lake :  1.89E+008  hours   (7.876E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.000298        48           1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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