ChemSpider 2D Image | tert-Butyl (2E)-2-{[5-(2-methoxy-4-nitrophenyl)-2-furyl]methylene}hydrazinecarboxylate | C17H19N3O6

tert-Butyl (2E)-2-{[5-(2-methoxy-4-nitrophenyl)-2-furyl]methylene}hydrazinecarboxylate

  • Molecular FormulaC17H19N3O6
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5272941
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-{[5-(2-Méthoxy-4-nitrophényl)-2-furyl]méthylène}hydrazinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (2E)-2-{[5-(2-methoxy-4-nitrophenyl)-2-furyl]methylene}hydrazinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2E)-2-{[5-(2-methoxy-4-nitrophenyl)-2-furyl]methylen}hydrazincarboxylat [German] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 2-[[5-(2-methoxy-4-nitrophenyl)-2-furanyl]methylene]-, 1,1-dimethylethyl ester, (2E)- [ACD/Index Name]
tert-Butyl (2E)-2-{[5-(2-methoxy-4-nitrophenyl)-2-furyl]methylene}hydrazinecarboxylate
375836-71-8 [RN]
C17H19N3O6
N-[(E)-[5-(2-methoxy-4-nitro-phenyl)-2-furyl]methyleneamino]carbamic acid tert-butyl ester
N'-[5-(2-Methoxy-4-nitro-phenyl)-furan-2-ylmethylene]-hydrazinecarboxylic acid tert-butyl ester
tert-butyl (2E)-2-{[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene}hydrazinecarboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  0.9535
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.461E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -10.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2185
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9608  (months      )
   Biowin4 (Primary Survey Model) :   3.1417  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2547
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2965
 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):  2.53E-005 Pa (1.9E-007 mm Hg)
  Log Koa (Koawin est  ): 14.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.6952 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.401E+004
      Log Koc:  4.806 

 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 = 2.324 (BCF = 210.9)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.109E+009  hours   (1.295E+008 days)
    Half-Life from Model Lake : 3.391E+010  hours   (1.413E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       1.19e-005       3.68         1000       
   Water     8.58            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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