ChemSpider 2D Image | 2-(2-Methylphenoxy)-N'-{(E)-[5-(4-nitrophenyl)-2-furyl]methylene}acetohydrazide | C20H17N3O5

2-(2-Methylphenoxy)-N'-{(E)-[5-(4-nitrophenyl)-2-furyl]methylene}acetohydrazide

  • Molecular FormulaC20H17N3O5
  • Average mass379.366 Da
  • Monoisotopic mass379.116821 Da
  • ChemSpider ID7840466

  • Double-bond stereo - Double-bond stereo

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

2-(2-Methylphenoxy)-N'-{(E)-[5-(4-nitrophenyl)-2-furyl]methylen}acetohydrazid [German] [ACD/IUPAC Name]
2-(2-Methylphenoxy)-N'-{(E)-[5-(4-nitrophenyl)-2-furyl]methylene}acetohydrazide [ACD/IUPAC Name]
2-(2-Méthylphénoxy)-N'-{(E)-[5-(4-nitrophényl)-2-furyl]méthylène}acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-(2-methylphenoxy)-, 2-[(1E)-[5-(4-nitrophenyl)-2-furanyl]methylene]hydrazide [ACD/Index Name]
147875-39-6 [RN]
2-(2-methylphenoxy)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
2-(2-METHYLPHENOXY)-N`-[(1E)-[5-(4-NITROPHENYL)FURAN-2-YL]METHYLIDENE]ACETOHYDRAZIDE
2-(2-methylphenoxy)-N'-{(E)-[5-(4-nitrophenyl)furan-2-yl]methylidene}acetohydrazide
BONMFTFUKDRUEM-CIAFOILYSA-N
N'-[(5-{4-nitrophenyl}-2-furyl)methylene]-2-(2-methylphenoxy)acetohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0319/0014631 [DBID]
AG-205/33150015 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.615
    Molar Refractivity: 102.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 653.51
    ACD/KOC (pH 5.5): 3603.80
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 653.48
    ACD/KOC (pH 7.4): 3603.65
    Polar Surface Area: 110 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 293.0±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-012  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  0.5183
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.136E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -11.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4485
   Biowin2 (Non-Linear Model)     :   0.1129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0582  (months      )
   Biowin4 (Primary Survey Model) :   3.2006  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2456
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4670
 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):  4.16E-008 Pa (3.12E-010 mm Hg)
  Log Koa (Koawin est  ): 16.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.1 
       Octanol/air (Koa) model:  3.13E+003 
   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 = 101.0147 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.271 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    :  5.355E+005
      Log Koc:  5.729 

 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 = 2.464 (BCF = 290.8)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.617E+010  hours   (1.924E+009 days)
    Half-Life from Model Lake : 5.037E+011  hours   (2.099E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.000537        2.54         1000       
   Water     8.38            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.28            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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