ChemSpider 2D Image | 4-[(4-Ethoxy-phenylcarbamoyl)-methoxy]-3-methoxy-benzoic acid | C18H19NO6

4-[(4-Ethoxy-phenylcarbamoyl)-methoxy]-3-methoxy-benzoic acid

  • Molecular FormulaC18H19NO6
  • Average mass345.347 Da
  • Monoisotopic mass345.121246 Da
  • ChemSpider ID1765727

More details:

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

4-[(4-Ethoxy-phenylcarbamoyl)-methoxy]-3-methoxy-benzoic acid
4-{2-[(4-Ethoxyphenyl)amino]-2-oxoethoxy}-3-methoxybenzoesäure [German] [ACD/IUPAC Name]
4-{2-[(4-Ethoxyphenyl)amino]-2-oxoethoxy}-3-methoxybenzoic acid [ACD/IUPAC Name]
522624-56-2 [RN]
Acide 4-{2-[(4-éthoxyphényl)amino]-2-oxoéthoxy}-3-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2-[(4-ethoxyphenyl)amino]-2-oxoethoxy]-3-methoxy- [ACD/Index Name]
4-{[(4-ethoxyphenyl)carbamoyl]methoxy}-3-methoxybenzoic acid
MFCD03651692 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 312.6±30.1 °C
Index of Refraction: 1.600
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 3.20
ACD/KOC (pH 5.5): 33.30
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 94 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 268.0±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  24.52
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0474 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.298E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -15.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3659
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7940  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9312
   Biowin6 (MITI Non-Linear Model):   0.8311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2927
 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):  2.85E-007 Pa (2.14E-009 mm Hg)
  Log Koa (Koawin est  ): 17.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  2.4E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.9327 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.288 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.5
      Log Koc:  2.394 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.147E+013  hours   (2.561E+012 days)
    Half-Life from Model Lake : 6.706E+014  hours   (2.794E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       8.81e-008       8.58         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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