ChemSpider 2D Image | 3,4-Dimethoxy-N-{3-[(3-phenylpropanoyl)amino]phenyl}benzamide | C24H24N2O4

3,4-Dimethoxy-N-{3-[(3-phenylpropanoyl)amino]phenyl}benzamide

  • Molecular FormulaC24H24N2O4
  • Average mass404.458 Da
  • Monoisotopic mass404.173615 Da
  • ChemSpider ID2179881

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

3,4-Dimethoxy-N-{3-[(3-phenylpropanoyl)amino]phenyl}benzamid [German] [ACD/IUPAC Name]
3,4-Dimethoxy-N-{3-[(3-phenylpropanoyl)amino]phenyl}benzamide [ACD/IUPAC Name]
3,4-Diméthoxy-N-{3-[(3-phénylpropanoyl)amino]phényl}benzamide [French] [ACD/IUPAC Name]
Benzenepropanamide, N-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]- [ACD/Index Name]
3,4-dimethoxy-N-[3-(3-phenylpropanoylamino)phenyl]benzamide
3,4-Dimethoxy-N-[3-(3-phenyl-propionylamino)-phenyl]-benzamide
356082-81-0 [RN]
AC1MENDA
AGN-PC-0KMLF4
AKOS001651350
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41198335 [DBID]
ZINC04593148 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 573.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 300.7±30.1 °C
    Index of Refraction: 1.639
    Molar Refractivity: 117.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 416.74
    ACD/KOC (pH 5.5): 2611.59
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 416.74
    ACD/KOC (pH 7.4): 2611.59
    Polar Surface Area: 77 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 326.6±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-015  (Modified Grain method)
    Subcooled liquid VP: 6.19E-012 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):  2.192
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0095948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.389E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -13.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4219
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0278  (months      )
   Biowin4 (Primary Survey Model) :   3.7656  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2457
   Biowin6 (MITI Non-Linear Model):   0.0498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1256
 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):  8.25E-010 Pa (6.19E-012 mm Hg)
  Log Koa (Koawin est  ): 17.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+003 
       Octanol/air (Koa) model:  3.22E+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 = 107.0330 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.199 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    :  2.012E+004
      Log Koc:  4.304 

 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 = 2.111 (BCF = 129.1)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.415E+012  hours   (5.897E+010 days)
    Half-Life from Model Lake : 1.544E+013  hours   (6.433E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.00111         2.4          1000       
   Water     9.04            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.14            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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