ChemSpider 2D Image | 2-[(2,5-Dimethylphenyl)amino]-2-oxoethyl 3,4,5-triethoxybenzoate | C23H29NO6

2-[(2,5-Dimethylphenyl)amino]-2-oxoethyl 3,4,5-triethoxybenzoate

  • Molecular FormulaC23H29NO6
  • Average mass415.479 Da
  • Monoisotopic mass415.199493 Da
  • ChemSpider ID860234

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

2-[(2,5-Dimethylphenyl)amino]-2-oxoethyl 3,4,5-triethoxybenzoate [ACD/IUPAC Name]
2-[(2,5-Dimethylphenyl)amino]-2-oxoethyl-3,4,5-triethoxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Triéthoxybenzoate de 2-[(2,5-diméthylphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-triethoxy-, 2-[(2,5-dimethylphenyl)amino]-2-oxoethyl ester [ACD/Index Name]
[2-(2,5-dimethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate
[N-(2,5-dimethylphenyl)carbamoyl]methyl 3,4,5-triethoxybenzoate
2-((2,5-dimethylphenyl)amino)-2-oxoethyl 3,4,5-triethoxybenzoate
2-(2,5-dimethylanilino)-2-oxoethyl 3,4,5-triethoxybenzoate
389591-92-8 [RN]
AC1LKLFU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/42089606 [DBID]
ZINC00646398 [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: 533.9±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.7±24.3 °C
    Index of Refraction: 1.557
    Molar Refractivity: 115.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1060.71
    ACD/KOC (pH 5.5): 5097.02
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1060.75
    ACD/KOC (pH 7.4): 5097.20
    Polar Surface Area: 83 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 358.9±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-012  (Modified Grain method)
    Subcooled liquid VP: 9.71E-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):  0.757
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.095744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.402E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4391
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0429  (months      )
   Biowin4 (Primary Survey Model) :   3.7770  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8550
   Biowin6 (MITI Non-Linear Model):   0.6948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3813
 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):  1.29E-007 Pa (9.71E-010 mm Hg)
  Log Koa (Koawin est  ): 16.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.2 
       Octanol/air (Koa) model:  6.4E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.0125 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.211 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    :  1.231E+004
      Log Koc:  4.090 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.649E-002  L/mol-sec
  Kb Half-Life at pH 8:     104.877  days   
  Kb Half-Life at pH 7:       2.871  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.465 (BCF = 292)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.863E+010  hours   (4.11E+009 days)
    Half-Life from Model Lake : 1.076E+012  hours   (4.483E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       8.14e-005       2.42         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.27            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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