ChemSpider 2D Image | 3,4,5-Trimethoxy-N-[(3,4,5-trimethoxybenzoyl)oxy]benzamide | C20H23NO9

3,4,5-Trimethoxy-N-[(3,4,5-trimethoxybenzoyl)oxy]benzamide

  • Molecular FormulaC20H23NO9
  • Average mass421.398 Da
  • Monoisotopic mass421.137268 Da
  • ChemSpider ID116260

More details:






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

3,4,5-Trimethoxy-N-[(3,4,5-trimethoxybenzoyl)oxy]benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-[(3,4,5-trimethoxybenzoyl)oxy]benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-[(3,4,5-triméthoxybenzoyl)oxy]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-trimethoxy-N-[(3,4,5-trimethoxybenzoyl)oxy]- [ACD/Index Name]
132771-69-8 [RN]
Benzamide, 3,4,5-trimethoxy-N-((3,4,5-trimethoxybenzoyl)oxy)-
Benzoic acid,3,4,5-trimethoxy-, (3,4,5-trimethoxybenzoyl)azanyl ester
N-(3,4,5-trimethoxybenzoyloxy)-3,4,5-trimethoxybenzamide
NTMB

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.541
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.09
ACD/KOC (pH 5.5): 388.43
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.09
ACD/KOC (pH 7.4): 388.43
Polar Surface Area: 111 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 339.6±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-012  (Modified Grain method)
    Subcooled liquid VP: 8.97E-010 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):  337.3
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.019E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -15.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3384
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9192  (months      )
   Biowin4 (Primary Survey Model) :   3.7025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6652
   Biowin6 (MITI Non-Linear Model):   0.2485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0450
 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):  1.2E-007 Pa (8.97E-010 mm Hg)
  Log Koa (Koawin est  ): 16.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.1 
       Octanol/air (Koa) model:  2.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.4154 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.069E+004
      Log Koc:  4.609 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.950E+002  L/mol-sec
  Kb Half-Life at pH 8:      16.621  minutes
  Kb Half-Life at pH 7:       2.770  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.906E+014  hours   (2.044E+013 days)
    Half-Life from Model Lake : 5.352E+015  hours   (2.23E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.14e-008       1.4          1000       
   Water     43.6            1.44e+003    1000       
   Soil      56.3            2.88e+003    1000       
   Sediment  0.0927          1.3e+004     0          
     Persistence Time: 1.28e+003 hr




                    

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