ChemSpider 2D Image | N-(3,4-Dimethoxybenzyl)-N-[3-(4-isopropoxyphenyl)-3-phenylpropyl]propanamide | C30H37NO4

N-(3,4-Dimethoxybenzyl)-N-[3-(4-isopropoxyphenyl)-3-phenylpropyl]propanamide

  • Molecular FormulaC30H37NO4
  • Average mass475.619 Da
  • Monoisotopic mass475.272247 Da
  • ChemSpider ID2604679

More details:

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

N-(3,4-Dimethoxybenzyl)-N-[3-(4-isopropoxyphenyl)-3-phenylpropyl]propanamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxybenzyl)-N-[3-(4-isopropoxyphenyl)-3-phenylpropyl]propanamide [ACD/IUPAC Name]
N-(3,4-Diméthoxybenzyl)-N-[3-(4-isopropoxyphényl)-3-phénylpropyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[(3,4-dimethoxyphenyl)methyl]-N-[3-[4-(1-methylethoxy)phenyl]-3-phenylpropyl]- [ACD/Index Name]
384362-39-4 [RN]
AC1MNU8L
AGN-PC-05ZC45
MCULE-7781871484
MolPort-000-729-825
N-(3,4-dimethoxybenzyl)-N-{3-phenyl-3-[4-(propan-2-yloxy)phenyl]propyl}propanamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 622.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 330.3±31.5 °C
    Index of Refraction: 1.555
    Molar Refractivity: 140.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 6.23
    ACD/LogD (pH 5.5): 5.50
    ACD/BCF (pH 5.5): 8966.93
    ACD/KOC (pH 5.5): 23490.49
    ACD/LogD (pH 7.4): 5.50
    ACD/BCF (pH 7.4): 8966.94
    ACD/KOC (pH 7.4): 23490.51
    Polar Surface Area: 48 Å2
    Polarizability: 55.8±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 439.1±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-012  (Modified Grain method)
    Subcooled liquid VP: 3.96E-010 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):  0.005657
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.748E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -12.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3097
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8667  (months      )
   Biowin4 (Primary Survey Model) :   3.5347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1422
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6992
 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):  5.28E-008 Pa (3.96E-010 mm Hg)
  Log Koa (Koawin est  ): 18.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.8 
       Octanol/air (Koa) model:  3.59E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.1218 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.935E+007
      Log Koc:  7.287 

 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 = 4.041 (BCF = 1.099e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.276E+010  hours   (2.198E+009 days)
    Half-Life from Model Lake : 5.756E+011  hours   (2.398E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.000221        2.15         1000       
   Water     2.06            1.44e+003    1000       
   Soil      48              2.88e+003    1000       
   Sediment  50              1.3e+004     0          
     Persistence Time: 5.45e+003 hr

    Click to predict properties on the Chemicalize site


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