ChemSpider 2D Image | 3,4,5-Triethoxy-N-mesitylbenzamide | C22H29NO4

3,4,5-Triethoxy-N-mesitylbenzamide

  • Molecular FormulaC22H29NO4
  • Average mass371.470 Da
  • Monoisotopic mass371.209656 Da
  • ChemSpider ID1146872

More details:

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

3,4,5-Triethoxy-N-mesitylbenzamid [German] [ACD/IUPAC Name]
3,4,5-Triethoxy-N-mesitylbenzamide [ACD/IUPAC Name]
3,4,5-Triéthoxy-N-mésitylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4,5-triethoxy-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
(3,4,5-triethoxyphenyl)-N-(2,4,6-trimethylphenyl)carboxamide
3,4,5-triethoxy-N-(2,4,6-trimethylphenyl)benzamide
3,4,5-Triethoxy-N-(2,4,6-trimethyl-phenyl)-benzamide
MFCD01354666

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

BIM-0030590.P001 [DBID]
CBMicro_030475 [DBID]
ZINC01217371 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 450.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.4±28.7 °C
Index of Refraction: 1.558
Molar Refractivity: 109.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 963.49
ACD/KOC (pH 5.5): 4758.15
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 963.49
ACD/KOC (pH 7.4): 4758.13
Polar Surface Area: 57 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 338.7±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-011  (Modified Grain method)
    Subcooled liquid VP: 9.02E-009 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):  1.183
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.950E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -10.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3406
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9251  (months      )
   Biowin4 (Primary Survey Model) :   3.5430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6260
   Biowin6 (MITI Non-Linear Model):   0.3553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8555
 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-006 Pa (9.02E-009 mm Hg)
  Log Koa (Koawin est  ): 14.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49 
       Octanol/air (Koa) model:  120 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.5447 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.039 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.666E+004
      Log Koc:  4.222 

 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 = 2.536 (BCF = 343.3)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.419E+009  hours   (5.914E+007 days)
    Half-Life from Model Lake : 1.548E+010  hours   (6.452E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.000521        2.08         1000       
   Water     8.26            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  4.02            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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