ChemSpider 2D Image | 3-Methoxy-N-(4-phenyl-2-butanyl)-4-propoxybenzamide | C21H27NO3

3-Methoxy-N-(4-phenyl-2-butanyl)-4-propoxybenzamide

  • Molecular FormulaC21H27NO3
  • Average mass341.444 Da
  • Monoisotopic mass341.199097 Da
  • ChemSpider ID2175179

More details:






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

3-Methoxy-N-(4-phenyl-2-butanyl)-4-propoxybenzamid [German] [ACD/IUPAC Name]
3-Methoxy-N-(4-phenyl-2-butanyl)-4-propoxybenzamide [ACD/IUPAC Name]
3-Méthoxy-N-(4-phényl-2-butanyl)-4-propoxybenzamide [French] [ACD/IUPAC Name]
3-methoxy-N-(4-phenylbutan-2-yl)-4-propoxybenzamide
Benzamide, 3-methoxy-N-(1-methyl-3-phenylpropyl)-4-propoxy- [ACD/Index Name]
376373-92-1 [RN]
3-methoxy-N-(1-methyl-3-phenylpropyl)-4-propoxybenzamide
3-methoxy-N-[(2R)-4-phenylbutan-2-yl]-4-propoxybenzamide
3-methoxy-N-[(2S)-4-phenylbutan-2-yl]-4-propoxybenzamide
AC1MECI0
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 480.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.5±28.7 °C
Index of Refraction: 1.540
Molar Refractivity: 100.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 597.36
ACD/KOC (pH 5.5): 3379.33
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 597.36
ACD/KOC (pH 7.4): 3379.33
Polar Surface Area: 48 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 321.4±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) =  4.94

 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):  0.4225
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.710E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -9.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2417
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2213  (months      )
   Biowin4 (Primary Survey Model) :   3.6511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3223
   Biowin6 (MITI Non-Linear Model):   0.1523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3694
 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  ): 14.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.418 
       Octanol/air (Koa) model:  92.5 
   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 =  51.0880 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.512 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    :  2.918E+004
      Log Koc:  4.465 

 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 = 3.103 (BCF = 1267)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.911E+008  hours   (7.964E+006 days)
    Half-Life from Model Lake : 2.085E+009  hours   (8.688E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       0.000525        5.03         1000       
   Water     6.4             1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.42e+003 hr




                    

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