ChemSpider 2D Image | N,N'-1,3-Propanediylbis[3-(4-methoxyphenyl)propanamide] | C23H30N2O4

N,N'-1,3-Propanediylbis[3-(4-methoxyphenyl)propanamide]

  • Molecular FormulaC23H30N2O4
  • Average mass398.495 Da
  • Monoisotopic mass398.220551 Da
  • ChemSpider ID2206550

More details:

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

Benzenepropanamide, N,N'-1,3-propanediylbis[4-methoxy- [ACD/Index Name]
N,N'-1,3-Propandiylbis[3-(4-methoxyphenyl)propanamid] [German] [ACD/IUPAC Name]
N,N'-1,3-Propanediylbis[3-(4-methoxyphenyl)propanamide] [ACD/IUPAC Name]
N,N'-1,3-Propanediylbis[3-(4-méthoxyphényl)propanamide] [French] [ACD/IUPAC Name]
3-(4-methoxyphenyl)-N-[3-[3-(4-methoxyphenyl)propanoylamino]propyl]propanamide
3-(4-METHOXYPHENYL)-N-{3-[3-(4-METHOXYPHENYL)PROPANAMIDO]PROPYL}PROPANAMIDE
3-(4-methoxyphenyl)-N-{3-[3-(4-methoxyphenyl)propanoylamino]propyl}propanamide
3-(4-Methoxy-phenyl)-N-{3-[3-(4-methoxy-phenyl)-propionylamino]-propyl}-propionamide
MFCD03405258
N,N'-propane-1,3-diylbis[3-(4-methoxyphenyl)propanamide]

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

MLS000683797 [DBID]
SMR000272394 [DBID]
ZINC04903097 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 677.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±3.0 kJ/mol
    Flash Point: 363.3±31.5 °C
    Index of Refraction: 1.545
    Molar Refractivity: 113.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 114.04
    ACD/KOC (pH 5.5): 1032.85
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 114.04
    ACD/KOC (pH 7.4): 1032.85
    Polar Surface Area: 77 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 358.4±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-014  (Modified Grain method)
    Subcooled liquid VP: 3.01E-011 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):  4.599
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.753E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -13.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3513
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9442  (months      )
   Biowin4 (Primary Survey Model) :   3.7008  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3726
   Biowin6 (MITI Non-Linear Model):   0.1593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9798
 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):  4.01E-009 Pa (3.01E-011 mm Hg)
  Log Koa (Koawin est  ): 16.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  748 
       Octanol/air (Koa) model:  1.36E+004 
   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 =  84.8984 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.512 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    :  9.205E+004
      Log Koc:  4.964 

 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 = 1.854 (BCF = 71.45)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.272E+012  hours   (5.299E+010 days)
    Half-Life from Model Lake : 1.387E+013  hours   (5.781E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.000244        3.02         1000       
   Water     9.6             1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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