ChemSpider 2D Image | 4-{[(4-Methoxyphenoxy)acetyl]amino}benzamide | C16H16N2O4

4-{[(4-Methoxyphenoxy)acetyl]amino}benzamide

  • Molecular FormulaC16H16N2O4
  • Average mass300.309 Da
  • Monoisotopic mass300.110992 Da
  • ChemSpider ID647630

More details:

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

4-{[(4-Methoxyphenoxy)acetyl]amino}benzamid [German] [ACD/IUPAC Name]
4-{[(4-Methoxyphenoxy)acetyl]amino}benzamide [ACD/IUPAC Name]
4-{[2-(4-Méthoxyphénoxy)acétyl]amino}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-[[2-(4-methoxyphenoxy)acetyl]amino]- [ACD/Index Name]
381682-20-8 [RN]
4-[[2-(4-methoxyphenoxy)acetyl]amino]benzamide
4-[2-(4-METHOXYPHENOXY)ACETAMIDO]BENZAMIDE
4-[2-(4-Methoxy-phenoxy)-acetylamino]-benzamide

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

ZINC00178523 [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: 590.1±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: 310.7±27.3 °C
    Index of Refraction: 1.623
    Molar Refractivity: 82.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.21
    ACD/KOC (pH 5.5): 128.66
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.21
    ACD/KOC (pH 7.4): 128.66
    Polar Surface Area: 91 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 233.6±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-011  (Modified Grain method)
    Subcooled liquid VP: 3.09E-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):  472.4
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  417.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.623E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -12.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2887
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9796  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5780
   Biowin6 (MITI Non-Linear Model):   0.4214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7607
 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):  4.12E-007 Pa (3.09E-009 mm Hg)
  Log Koa (Koawin est  ): 14.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28 
       Octanol/air (Koa) model:  36.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0226 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.467 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149.4
      Log Koc:  2.174 

 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 = 0.574 (BCF = 3.749)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.392E+011  hours   (5.799E+009 days)
    Half-Life from Model Lake : 1.518E+012  hours   (6.326E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       3.47e-005       6.93         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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