ChemSpider 2D Image | N-Mesityl-2,3,4-trimethoxybenzamide | C19H23NO4

N-Mesityl-2,3,4-trimethoxybenzamide

  • Molecular FormulaC19H23NO4
  • Average mass329.390 Da
  • Monoisotopic mass329.162720 Da
  • ChemSpider ID1241873

More details:

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

Benzamide, 2,3,4-trimethoxy-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
N-Mesityl-2,3,4-trimethoxybenzamid [German] [ACD/IUPAC Name]
N-Mesityl-2,3,4-trimethoxybenzamide [ACD/IUPAC Name]
N-Mésityl-2,3,4-triméthoxybenzamide [French] [ACD/IUPAC Name]
(2,3,4-trimethoxyphenyl)-N-(2,4,6-trimethylphenyl)carboxamide
2,3,4-trimethoxy-N-(2,4,6-trimethylphenyl)benzamide
698987-09-6 [RN]
AC1LTHJO
AGN-PC-0K676A
AKOS001087866
More...

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

A3670/0155618 [DBID]
AO-080/43378249 [DBID]
ZINC01428356 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 411.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.9±28.7 °C
Index of Refraction: 1.573
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.61
ACD/KOC (pH 5.5): 1094.20
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 123.61
ACD/KOC (pH 7.4): 1094.20
Polar Surface Area: 57 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 289.1±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.47E-010  (Modified Grain method)
    Subcooled liquid VP: 6.85E-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):  38.48
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.540E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -10.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3606
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0181  (months      )
   Biowin4 (Primary Survey Model) :   3.6037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6030
   Biowin6 (MITI Non-Linear Model):   0.3387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9335
 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):  9.13E-006 Pa (6.85E-008 mm Hg)
  Log Koa (Koawin est  ): 13.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  9.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.8968 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2711
      Log Koc:  3.433 

 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 = 1.401 (BCF = 25.19)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.125E+009  hours   (1.302E+008 days)
    Half-Life from Model Lake : 3.409E+010  hours   (1.421E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       3.38e-005       1.27         1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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