ChemSpider 2D Image | Ethyl 4-[(3,4-dimethoxybenzoyl)amino]benzoate | C18H19NO5

Ethyl 4-[(3,4-dimethoxybenzoyl)amino]benzoate

  • Molecular FormulaC18H19NO5
  • Average mass329.347 Da
  • Monoisotopic mass329.126312 Da
  • ChemSpider ID592801

More details:

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

4-[(3,4-Diméthoxybenzoyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(3,4-dimethoxybenzoyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[(3,4-dimethoxybenzoyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[(3,4-dimethoxybenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
303972-11-4 [RN]
4-(3,4-Dimethoxy-benzoylamino)-benzoic acid ethyl ester
AC1LE5BB
AGN-PC-0JUUOD
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ethyl 4-(3,4-dimethoxybenzamido)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11171057 [DBID]
BAS 00579185 [DBID]
ZINC00045192 [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: 421.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.6±28.7 °C
    Index of Refraction: 1.584
    Molar Refractivity: 90.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 107.99
    ACD/KOC (pH 5.5): 993.34
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 107.99
    ACD/KOC (pH 7.4): 993.34
    Polar Surface Area: 74 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 270.7±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.09E-010  (Modified Grain method)
    Subcooled liquid VP: 5.92E-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):  19.82
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.550E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -11.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2389
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9612  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7013
   Biowin6 (MITI Non-Linear Model):   0.5802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0846
 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):  7.89E-006 Pa (5.92E-008 mm Hg)
  Log Koa (Koawin est  ): 14.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.38 
       Octanol/air (Koa) model:  193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2914 E-12 cm3/molecule-sec
      Half-Life =     0.440 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  162.3
      Log Koc:  2.210 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.559E-002  L/mol-sec
  Kb Half-Life at pH 8:     144.305  days   
  Kb Half-Life at pH 7:       3.951  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.661 (BCF = 45.84)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.903E+010  hours   (1.21E+009 days)
    Half-Life from Model Lake : 3.167E+011  hours   (1.32E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       5.96e-006       10.6         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.335           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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