ChemSpider 2D Image | 5-{[4-(2-Methyl-2-propanyl)phenoxy]methyl}-N'-[(E)-(4-nitrophenyl)methylene]-2-furohydrazide | C23H23N3O5

5-{[4-(2-Methyl-2-propanyl)phenoxy]methyl}-N'-[(E)-(4-nitrophenyl)methylene]-2-furohydrazide

  • Molecular FormulaC23H23N3O5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5267195

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Furancarboxylic acid, 5-[[4-(1,1-dimethylethyl)phenoxy]methyl]-, 2-[(1E)-(4-nitrophenyl)methylene]hydrazide [ACD/Index Name]
5-{[4-(2-Methyl-2-propanyl)phenoxy]methyl}-N'-[(E)-(4-nitrophenyl)methylen]-2-furohydrazid [German] [ACD/IUPAC Name]
5-{[4-(2-Methyl-2-propanyl)phenoxy]methyl}-N'-[(E)-(4-nitrophenyl)methylene]-2-furohydrazide [ACD/IUPAC Name]
5-{[4-(2-Méthyl-2-propanyl)phénoxy]méthyl}-N'-[(E)-(4-nitrophényl)méthylène]-2-furohydrazide [French] [ACD/IUPAC Name]
5-(4-tert-Butyl-phenoxymethyl)-furan-2-carboxylic acid (4-nitro-benzylidene)-hydrazide
5-(4-TERT-BUTYLPHENOXYMETHYL)-N`-[(1E)-(4-NITROPHENYL)METHYLIDENE]FURAN-2-CARBOHYDRAZIDE
5-[(4-tert-butylphenoxy)methyl]-N'-(4-nitrobenzylidene)-2-furohydrazide
5-[(4-tert-butylphenoxy)methyl]-N'-[(E)-(4-nitrophenyl)methylidene]furan-2-carbohydrazide
5-[(4-tert-butylphenoxy)methyl]-N-[(E)-(4-nitrophenyl)methylideneamino]furan-2-carboxamide
5-[(4-TERT-BUTYLPHENOXY)METHYL]-N`-[(1E)-(4-NITROPHENYL)METHYLIDENE]FURAN-2-CARBOHYDRAZIDE
More...

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

AK-968/40605280 [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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-013  (Modified Grain method)
    Subcooled liquid VP: 1.81E-010 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):  0.02161
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.555E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -12.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1898
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8280  (months      )
   Biowin4 (Primary Survey Model) :   3.0550  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4485
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7015
 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):  2.41E-008 Pa (1.81E-010 mm Hg)
  Log Koa (Koawin est  ): 17.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  124 
       Octanol/air (Koa) model:  6.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.7542 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.442E+005
      Log Koc:  5.975 

 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 = 3.473 (BCF = 2970)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.181E+010  hours   (2.159E+009 days)
    Half-Life from Model Lake : 5.652E+011  hours   (2.355E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.000627        1.95         1000       
   Water     4.42            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  32.4            1.3e+004     0          
     Persistence Time: 4.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement