ChemSpider 2D Image | 3,4,5-Trimethoxy-N-[2-(3-methoxyphenoxy)ethyl]benzamide | C19H23NO6

3,4,5-Trimethoxy-N-[2-(3-methoxyphenoxy)ethyl]benzamide

  • Molecular FormulaC19H23NO6
  • Average mass361.389 Da
  • Monoisotopic mass361.152527 Da
  • ChemSpider ID536406

More details:

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

3,4,5-Trimethoxy-N-[2-(3-methoxyphenoxy)ethyl]benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-[2-(3-methoxyphenoxy)ethyl]benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-[2-(3-méthoxyphénoxy)éthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-trimethoxy-N-[2-(3-methoxyphenoxy)ethyl]- [ACD/Index Name]
3,4,5-Trimethoxy-N-[2-(3-methoxy-phenoxy)-ethyl]-benzamide
329223-15-6 [RN]
AC1LDER9
AGN-PC-0JTV9R
CHEMBL1726748
HXPXIJJPFCXMKH-UHFFFAOYSA-N
More...

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

A2723/0115690 [DBID]
BIM-0001379.P001 [DBID]
CBMicro_001288 [DBID]
ZINC02284557 [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: 488.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.5±28.7 °C
Index of Refraction: 1.540
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.62
ACD/KOC (pH 5.5): 201.42
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.62
ACD/KOC (pH 7.4): 201.42
Polar Surface Area: 75 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 310.7±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-010  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  36.62
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.987E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -13.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4452
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0557  (months      )
   Biowin4 (Primary Survey Model) :   3.9174  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8895
   Biowin6 (MITI Non-Linear Model):   0.7772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3194
 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):  2.25E-006 Pa (1.69E-008 mm Hg)
  Log Koa (Koawin est  ): 16.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33 
       Octanol/air (Koa) model:  5.94E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.2291 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.296E+004
      Log Koc:  4.724 

 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 = 1.247 (BCF = 17.66)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.254E+012  hours   (1.356E+011 days)
    Half-Life from Model Lake :  3.55E+013  hours   (1.479E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       1.48e-007       1.12         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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