ChemSpider 2D Image | N-[4-(2,4-Dimethoxyphenyl)-2-butanyl]-3-phenylpropanamide | C21H27NO3

N-[4-(2,4-Dimethoxyphenyl)-2-butanyl]-3-phenylpropanamide

  • Molecular FormulaC21H27NO3
  • Average mass341.444 Da
  • Monoisotopic mass341.199097 Da
  • ChemSpider ID526810

More details:

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

Benzenepropanamide, N-[3-(2,4-dimethoxyphenyl)-1-methylpropyl]- [ACD/Index Name]
N-[4-(2,4-Dimethoxyphenyl)-2-butanyl]-3-phenylpropanamid [German] [ACD/IUPAC Name]
N-[4-(2,4-Dimethoxyphenyl)-2-butanyl]-3-phenylpropanamide [ACD/IUPAC Name]
N-[4-(2,4-Diméthoxyphényl)-2-butanyl]-3-phénylpropanamide [French] [ACD/IUPAC Name]
339289-61-1 [RN]
N-[3-(2,4-Dimethoxyphenyl)-1-methylpropyl]-3-phenylpropanamide
N-[3-(2,4-Dimethoxy-phenyl)-1-methyl-propyl]-3-phenyl-propionamide
N-[4-(2,4-dimethoxyphenyl)butan-2-yl]-3-phenylpropanamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 539.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.0±30.1 °C
Index of Refraction: 1.540
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 599.23
ACD/KOC (pH 5.5): 3386.90
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 599.23
ACD/KOC (pH 7.4): 3386.90
Polar Surface Area: 48 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 319.8±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-010  (Modified Grain method)
    Subcooled liquid VP: 5.38E-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):  0.5864
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.834E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -10.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2964
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1465  (months      )
   Biowin4 (Primary Survey Model) :   3.5826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2171
   Biowin6 (MITI Non-Linear Model):   0.0936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5172
 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):  7.17E-006 Pa (5.38E-008 mm Hg)
  Log Koa (Koawin est  ): 14.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.418 
       Octanol/air (Koa) model:  203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.1760 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.998E+004
      Log Koc:  4.845 

 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 = 2.975 (BCF = 943)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.218E+008  hours   (2.591E+007 days)
    Half-Life from Model Lake : 6.783E+009  hours   (2.826E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.000169        1.15         1000       
   Water     6.98            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

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