ChemSpider 2D Image | N-[1-(4-Ethoxyphenyl)-2-propanyl]acetamide | C13H19NO2

N-[1-(4-Ethoxyphenyl)-2-propanyl]acetamide

  • Molecular FormulaC13H19NO2
  • Average mass221.296 Da
  • Monoisotopic mass221.141586 Da
  • ChemSpider ID471962

More details:

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

Acetamide, N-[2-(4-ethoxyphenyl)-1-methylethyl]- [ACD/Index Name]
N-[1-(4-Ethoxyphenyl)-2-propanyl]acetamid [German] [ACD/IUPAC Name]
N-[1-(4-Ethoxyphenyl)-2-propanyl]acetamide [ACD/IUPAC Name]
N-[1-(4-Éthoxyphényl)-2-propanyl]acétamide [French] [ACD/IUPAC Name]
N-[2-(4-Ethoxyphenyl)-1-methylethyl]acetamide
N-Acetyl p-ethoxyamphetamine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 400.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.2±24.0 °C
Index of Refraction: 1.503
Molar Refractivity: 64.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.56
ACD/KOC (pH 5.5): 439.46
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.56
ACD/KOC (pH 7.4): 439.46
Polar Surface Area: 38 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 218.6±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-006  (Modified Grain method)
    Subcooled liquid VP: 4.65E-005 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):  252
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  496.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.530E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -7.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0389
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5229  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3528
   Biowin6 (MITI Non-Linear Model):   0.2869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4359
 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):  0.0062 Pa (4.65E-005 mm Hg)
  Log Koa (Koawin est  ): 10.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000484 
       Octanol/air (Koa) model:  0.00678 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0172 
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  0.352 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.0736 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1239
      Log Koc:  3.093 

 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 = 1.219 (BCF = 16.56)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.179E+006  hours   (1.324E+005 days)
    Half-Life from Model Lake : 3.468E+007  hours   (1.445E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.0023          5.23         1000       
   Water     16.2            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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