ChemSpider 2D Image | N-[4-(Diethylamino)phenyl]-2-(4-methoxyphenoxy)acetamide | C19H24N2O3

N-[4-(Diethylamino)phenyl]-2-(4-methoxyphenoxy)acetamide

  • Molecular FormulaC19H24N2O3
  • Average mass328.405 Da
  • Monoisotopic mass328.178680 Da
  • ChemSpider ID639795

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

Acetamide, N-[4-(diethylamino)phenyl]-2-(4-methoxyphenoxy)- [ACD/Index Name]
N-[4-(Diethylamino)phenyl]-2-(4-methoxyphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)phenyl]-2-(4-methoxyphenoxy)acetamide [ACD/IUPAC Name]
N-[4-(Diéthylamino)phényl]-2-(4-méthoxyphénoxy)acétamide [French] [ACD/IUPAC Name]
301225-43-4 [RN]
AC1LE9AO
AC1Q2Z2H
AGN-PC-0JVM2O
MolPort-000-649-384
N-(4-Diethylamino-phenyl)-2-(4-methoxy-phenoxy)-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11667970 [DBID]
BAS 00661751 [DBID]
BIM-0026431.P001 [DBID]
CBMicro_026351 [DBID]
ZINC00146487 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 545.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 283.9±27.3 °C
    Index of Refraction: 1.594
    Molar Refractivity: 97.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 4.69
    ACD/KOC (pH 5.5): 33.43
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 143.60
    ACD/KOC (pH 7.4): 1023.39
    Polar Surface Area: 51 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 285.9±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) =  4.07
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  483.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  204.89  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.94E-010  (Modified Grain method)
        Subcooled liquid VP: 7.16E-008 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):  2.796
           log Kow used: 4.07 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.7835 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.13E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.382E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.07  (KowWin est)
      Log Kaw used:  -10.893  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.963
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8599
       Biowin2 (Non-Linear Model)     :   0.9648
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0482  (months      )
       Biowin4 (Primary Survey Model) :   3.4456  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3826
       Biowin6 (MITI Non-Linear Model):   0.1239
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3748
     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):  9.55E-006 Pa (7.16E-008 mm Hg)
      Log Koa (Koawin est  ): 14.963
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.314 
           Octanol/air (Koa) model:  225 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.919 
           Mackay model           :  0.962 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 118.0763 E-12 cm3/molecule-sec
          Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.087 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4991
          Log Koc:  3.698 
    
     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 = 2.433 (BCF = 271.2)
           log Kow used: 4.07 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  3.39E+009  hours   (1.412E+008 days)
        Half-Life from Model Lake : 3.698E+010  hours   (1.541E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              33.36  percent
        Total biodegradation:        0.35  percent
        Total sludge adsorption:    33.01  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       2.57e-005       2.17         1000       
       Water     8.4             1.44e+003    1000       
       Soil      88.6            2.88e+003    1000       
       Sediment  2.99            1.3e+004     0          
         Persistence Time: 2.94e+003 hr
    
    
    
    
                        

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