ChemSpider 2D Image | 3,4,5-Trimethoxy-N-(3-propoxyphenyl)benzamide | C19H23NO5

3,4,5-Trimethoxy-N-(3-propoxyphenyl)benzamide

  • Molecular FormulaC19H23NO5
  • Average mass345.390 Da
  • Monoisotopic mass345.157623 Da
  • ChemSpider ID12574856

More details:

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

3,4,5-Trimethoxy-N-(3-propoxyphenyl)benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-(3-propoxyphenyl)benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-(3-propoxyphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-trimethoxy-N-(3-propoxyphenyl)- [ACD/Index Name]
3,4,5-Trimethoxy-N-(3-propoxy-phenyl)-benzamide
899517-51-2 [RN]
AGN-PC-01BAQN
AKOS000503585
ARONIS013519
MCULE-6871629824
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 436.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 217.6±28.7 °C
    Index of Refraction: 1.565
    Molar Refractivity: 96.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 132.82
    ACD/KOC (pH 5.5): 1151.97
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 132.82
    ACD/KOC (pH 7.4): 1151.96
    Polar Surface Area: 66 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 297.3±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-010  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  10.56
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -11.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3209
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1492  (months      )
   Biowin4 (Primary Survey Model) :   3.8633  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7419
   Biowin6 (MITI Non-Linear Model):   0.5959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1414
 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):  4.53E-006 Pa (3.4E-008 mm Hg)
  Log Koa (Koawin est  ): 15.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  424 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.9329 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6387
      Log Koc:  3.805 

 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 = 1.821 (BCF = 66.22)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.122E+010  hours   (1.717E+009 days)
    Half-Life from Model Lake : 4.496E+011  hours   (1.873E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       4.83e-006       1.21         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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