ChemSpider 2D Image | N-Benzyl-4-(4-methoxyphenoxy)-N-methylbutanamide | C19H23NO3

N-Benzyl-4-(4-methoxyphenoxy)-N-methylbutanamide

  • Molecular FormulaC19H23NO3
  • Average mass313.391 Da
  • Monoisotopic mass313.167786 Da
  • ChemSpider ID1277313

More details:

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

Butanamide, 4-(4-methoxyphenoxy)-N-methyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-4-(4-methoxyphenoxy)-N-methylbutanamid [German] [ACD/IUPAC Name]
N-Benzyl-4-(4-methoxyphenoxy)-N-methylbutanamide [ACD/IUPAC Name]
N-Benzyl-4-(4-méthoxyphénoxy)-N-méthylbutanamide [French] [ACD/IUPAC Name]
4-(4-methoxyphenoxy)-N-methyl-N-benzylbutanamide
449189-89-3 [RN]

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

ZINC01778221 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 484.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 246.9±25.9 °C
    Index of Refraction: 1.552
    Molar Refractivity: 91.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 199.23
    ACD/KOC (pH 5.5): 1539.89
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 199.23
    ACD/KOC (pH 7.4): 1539.89
    Polar Surface Area: 39 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 41.3±3.0 dyne/cm
    Molar Volume: 285.0±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-006 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):  9.959
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.277E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2004
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4642
   Biowin6 (MITI Non-Linear Model):   0.3304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1050
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 13.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  10.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.2813 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.68E+004
      Log Koc:  4.225 

 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 = 2.016 (BCF = 103.8)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.288E+008  hours   (2.203E+007 days)
    Half-Life from Model Lake : 5.769E+009  hours   (2.404E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       2.51e-005       3.99         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.899           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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