ChemSpider 2D Image | N-(4-Methoxybenzyl)-N-[3-(4-methoxyphenyl)-4-methylpentyl]propanamide | C24H33NO3

N-(4-Methoxybenzyl)-N-[3-(4-methoxyphenyl)-4-methylpentyl]propanamide

  • Molecular FormulaC24H33NO3
  • Average mass383.524 Da
  • Monoisotopic mass383.246033 Da
  • ChemSpider ID3564863

More details:






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

N-(4-Methoxybenzyl)-N-[3-(4-methoxyphenyl)-4-methylpentyl]propanamid [German] [ACD/IUPAC Name]
N-(4-Methoxybenzyl)-N-[3-(4-methoxyphenyl)-4-methylpentyl]propanamide [ACD/IUPAC Name]
N-(4-Méthoxybenzyl)-N-[3-(4-méthoxyphényl)-4-méthylpentyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[(4-methoxyphenyl)methyl]-N-[3-(4-methoxyphenyl)-4-methylpentyl]- [ACD/Index Name]
671772-54-6 [RN]
AC1N9JKQ
AGN-PC-0K7F23
C24H33NO3
MolPort-000-705-546
N-(4-Methoxybenzyl)-N-[(3R)-3-(4-methoxyphenyl)-4-methylpentyl]propanamide [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 526.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.4±30.1 °C
Index of Refraction: 1.533
Molar Refractivity: 114.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5371.88
ACD/KOC (pH 5.5): 16278.56
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5371.88
ACD/KOC (pH 7.4): 16278.58
Polar Surface Area: 39 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 368.5±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-009  (Modified Grain method)
    Subcooled liquid VP: 1.12E-007 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):  0.03597
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.932E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -9.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0936
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1063  (months      )
   Biowin4 (Primary Survey Model) :   3.5855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1881
   Biowin6 (MITI Non-Linear Model):   0.0672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7136
 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):  1.49E-005 Pa (1.12E-007 mm Hg)
  Log Koa (Koawin est  ): 15.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  692 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.879 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5746 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.777E+005
      Log Koc:  5.444 

 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 = 3.837 (BCF = 6868)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.704E+008  hours   (7.099E+006 days)
    Half-Life from Model Lake : 1.859E+009  hours   (7.744E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.0002          3            1000       
   Water     2.69            1.44e+003    1000       
   Soil      52.1            2.88e+003    1000       
   Sediment  45.2            1.3e+004     0          
     Persistence Time: 5.03e+003 hr




                    

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