ChemSpider 2D Image | 3,4,5-Trimethoxy-N-(2-methoxyphenyl)benzamide | C17H19NO5

3,4,5-Trimethoxy-N-(2-methoxyphenyl)benzamide

  • Molecular FormulaC17H19NO5
  • Average mass317.336 Da
  • Monoisotopic mass317.126312 Da
  • ChemSpider ID172491

More details:

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

3,4,5-Trimethoxy-N-(2-methoxyphenyl)benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-(2-methoxyphenyl)benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-(2-méthoxyphényl)benzamide [French] [ACD/IUPAC Name]
3940-77-0 [RN]
Benzamide, 3,4,5-trimethoxy-N-(2-methoxyphenyl)- [ACD/Index Name]
3,4,5-Trimethoxy-N-(2-methoxy-phenyl)-benzamide
Benzamide, N-(2-methoxyphenyl)-3,4,5-trimethoxy-
benzamide,3,4,5-trimethoxy-N-(2-methoxyphenyl)-
MFCD00593677 [MDL number]
N-(2-methoxyphenyl)(3,4,5-trimethoxyphenyl)carboxamide
More...

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

AG-205/33162004 [DBID]
BRN 2774905 [DBID]
CBDivE_014140 [DBID]
EU-0070278 [DBID]
ZINC00162981 [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: 410.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 202.1±28.7 °C
    Index of Refraction: 1.577
    Molar Refractivity: 87.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.40
    ACD/KOC (pH 5.5): 608.11
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.40
    ACD/KOC (pH 7.4): 608.10
    Polar Surface Area: 66 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 264.3±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-009  (Modified Grain method)
    Subcooled liquid VP: 1.3E-007 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):  324.5
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.393E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -12.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3343
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2112  (months      )
   Biowin4 (Primary Survey Model) :   3.9038  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7265
   Biowin6 (MITI Non-Linear Model):   0.5841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0894
 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):  1.73E-005 Pa (1.3E-007 mm Hg)
  Log Koa (Koawin est  ): 13.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  21.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.862 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.0365 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1917
      Log Koc:  3.283 

 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 = 0.631 (BCF = 4.274)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.953E+010  hours   (2.897E+009 days)
    Half-Life from Model Lake : 7.585E+011  hours   (3.161E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.24e-006       2.54         1000       
   Water     29.3            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement