ChemSpider 2D Image | N-[1-(4-Methoxyphenyl)-2-propanyl]acetamide | C12H17NO2

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

  • Molecular FormulaC12H17NO2
  • Average mass207.269 Da
  • Monoisotopic mass207.125931 Da
  • ChemSpider ID471937

More details:






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

Acetamide, N-[2-(4-methoxyphenyl)-1-methylethyl]- [ACD/Index Name]
N-[1-(4-Methoxyphenyl)-2-propanyl]acetamid [German] [ACD/IUPAC Name]
N-[1-(4-Methoxyphenyl)-2-propanyl]acetamide [ACD/IUPAC Name]
N-[1-(4-Méthoxyphényl)-2-propanyl]acétamide [French] [ACD/IUPAC Name]
4-Methoxyamphetamine, N-acetyl
4-Methoxyamphetamine-N-acetyl
N-[2-(4-Methoxyphenyl)-1-methylethyl]acetamide
N-Acetyl-p-methoxyamphetamine
p-Methoxyamphetamine acetate
R,S-1-(4-methoxyphenyl)-2-aminopropane, AC
  • Gas Chromatography
    • Retention Index (Kovats):

      1716 (estimated with error: 89) NIST Spectra mainlib_379037, replib_123024
    • Retention Index (Normal Alkane):

      1767.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 320 C; Start time: 1 min; CAS no: 51920742; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tienpont, B.; David, F.; Stopforth, A.; Sandra, P., Comprehensive Profiling of Drugs of Abuse in Biological Fluids by Stir-Bar Sorptive Extraction-Thermal Desorption-Capillary Gas Chromatography-Mass Spectrometry, LCGC Europe, , 2003, 2-10.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 389.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 189.5±23.2 °C
Index of Refraction: 1.505
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.71
ACD/KOC (pH 5.5): 189.98
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.71
ACD/KOC (pH 7.4): 189.98
Polar Surface Area: 38 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 202.1±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-006  (Modified Grain method)
    Subcooled liquid VP: 8.8E-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):  784.4
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1599.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.147E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -8.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0456
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5539  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7627  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3451
   Biowin6 (MITI Non-Linear Model):   0.2819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4619
 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):  0.0117 Pa (8.8E-005 mm Hg)
  Log Koa (Koawin est  ): 10.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000256 
       Octanol/air (Koa) model:  0.0029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00915 
       Mackay model           :  0.02 
       Octanol/air (Koa) model:  0.188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7298 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  671.9
      Log Koc:  2.827 

 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 = 0.841 (BCF = 6.933)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.072E+006  hours   (1.697E+005 days)
    Half-Life from Model Lake : 4.442E+007  hours   (1.851E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.002           5.87         1000       
   Water     23.1            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 1.41e+003 hr




                    

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