ChemSpider 2D Image | 2-(4-Methylphenoxy)-N'-(phenoxyacetyl)acetohydrazide | C17H18N2O4

2-(4-Methylphenoxy)-N'-(phenoxyacetyl)acetohydrazide

  • Molecular FormulaC17H18N2O4
  • Average mass314.336 Da
  • Monoisotopic mass314.126648 Da
  • ChemSpider ID1304576

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

2-(4-Méthylphénoxy)-N'-(2-phénoxyacétyl)acétohydrazide [French] [ACD/IUPAC Name]
2-(4-Methylphenoxy)-N'-(phenoxyacetyl)acetohydrazid [German] [ACD/IUPAC Name]
2-(4-Methylphenoxy)-N'-(phenoxyacetyl)acetohydrazide [ACD/IUPAC Name]
Acetic acid, 2-(4-methylphenoxy)-, 2-(2-phenoxyacetyl)hydrazide [ACD/Index Name]
2-(4-methylphenoxy)-N'-(2-phenoxyacetyl)acetohydrazide
2-(4-methylphenoxy)-N-(2-phenoxyacetylamino)acetamide
206535-84-4 [RN]
AC1LUDR7
acetic acid, (4-methylphenoxy)-, 2-(2-phenoxyacetyl)hydrazide
AGN-PC-0K7BCE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40192571 [DBID]
BIM-0019379.P001 [DBID]
CBMicro_019273 [DBID]
ZINC01886306 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 590.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 310.6±27.3 °C
    Index of Refraction: 1.570
    Molar Refractivity: 85.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.23
    ACD/KOC (pH 5.5): 208.93
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.20
    ACD/KOC (pH 7.4): 208.35
    Polar Surface Area: 77 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 259.5±3.0 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) =  2.42
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  545.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  233.73  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
        Subcooled liquid VP: 1.93E-009 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):  86.43
           log Kow used: 2.42 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7776.5 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.49E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.216E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.42  (KowWin est)
      Log Kaw used:  -10.992  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.412
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0445
       Biowin2 (Non-Linear Model)     :   0.9956
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3354  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4848  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0087
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2316
     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):  2.57E-007 Pa (1.93E-009 mm Hg)
      Log Koa (Koawin est  ): 13.412
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  11.7 
           Octanol/air (Koa) model:  6.34 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  67.5470 E-12 cm3/molecule-sec
          Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.900 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4299
          Log Koc:  3.633 
    
     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 = 1.165 (BCF = 14.62)
           log Kow used: 2.42 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.169E+009  hours   (1.737E+008 days)
        Half-Life from Model Lake : 4.548E+010  hours   (1.895E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.89  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.79  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       0.00148         3.8          1000       
       Water     16.9            900          1000       
       Soil      83              1.8e+003     1000       
       Sediment  0.12            8.1e+003     0          
         Persistence Time: 1.61e+003 hr
    
    
    
    
                        

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