ChemSpider 2D Image | 2-(4-Methylphenyl)-2-oxoethyl 3-[(3,4-dimethoxybenzoyl)amino]benzoate | C25H23NO6

2-(4-Methylphenyl)-2-oxoethyl 3-[(3,4-dimethoxybenzoyl)amino]benzoate

  • Molecular FormulaC25H23NO6
  • Average mass433.453 Da
  • Monoisotopic mass433.152527 Da
  • ChemSpider ID1024772

More details:






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

2-(4-Methylphenyl)-2-oxoethyl 3-[(3,4-dimethoxybenzoyl)amino]benzoate [ACD/IUPAC Name]
2-(4-Methylphenyl)-2-oxoethyl-3-[(3,4-dimethoxybenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
3-[(3,4-Diméthoxybenzoyl)amino]benzoate de 2-(4-méthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(3,4-dimethoxybenzoyl)amino]-, 2-(4-methylphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-methylphenyl)-2-oxoethyl] 3-[(3,4-dimethoxybenzoyl)amino]benzoate
2-(4-methylphenyl)-2-oxoethyl 3-[(3,4-dimethoxyphenyl)carbonylamino]benzoate
2-(4-methylphenyl)-2-oxoethyl 3-{[(3,4-dimethoxyphenyl)carbonyl]amino}benzoate
2-oxo-2-(p-tolyl)ethyl 3-(3,4-dimethoxybenzamido)benzoate
3-(3,4-Dimethoxy-benzoylamino)-benzoic acid 2-oxo-2-p-tolyl-ethyl ester
329932-61-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/37140026 [DBID]
ZINC00991320 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.6±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1174.09
ACD/KOC (pH 5.5): 5481.40
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1174.08
ACD/KOC (pH 7.4): 5481.37
Polar Surface Area: 91 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 346.4±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-013  (Modified Grain method)
    Subcooled liquid VP: 5.4E-011 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):  0.7803
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -14.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2508
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1137  (months      )
   Biowin4 (Primary Survey Model) :   3.7202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5832
   Biowin6 (MITI Non-Linear Model):   0.2535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1505
 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):  7.2E-009 Pa (5.4E-011 mm Hg)
  Log Koa (Koawin est  ): 18.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  417 
       Octanol/air (Koa) model:  1.91E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3191 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  988.2
      Log Koc:  2.995 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.808E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.436  days   
  Kb Half-Life at pH 7:      44.359  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.512 (BCF = 32.52)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.247E+013  hours   (1.77E+012 days)
    Half-Life from Model Lake : 4.633E+014  hours   (1.931E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       3.99e-006       9.4          1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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