ChemSpider 2D Image | Methyl 4-[(2-ethoxyphenyl)carbamoyl]benzoate | C17H17NO4

Methyl 4-[(2-ethoxyphenyl)carbamoyl]benzoate

  • Molecular FormulaC17H17NO4
  • Average mass299.321 Da
  • Monoisotopic mass299.115753 Da
  • ChemSpider ID6011344

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

4-[(2-Éthoxyphényl)carbamoyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2-ethoxyphenyl)amino]carbonyl]-, methyl ester [ACD/Index Name]
Methyl 4-[(2-ethoxyphenyl)carbamoyl]benzoate [ACD/IUPAC Name]
Methyl-4-[(2-ethoxyphenyl)carbamoyl]benzoat [German] [ACD/IUPAC Name]
906265-69-8 [RN]
AC1ORCG8
AGN-PC-0M2U40
AKOS000504794
ARONIS016048
MCULE-5431738419
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05464204 [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: 386.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 187.3±23.7 °C
    Index of Refraction: 1.596
    Molar Refractivity: 83.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 132.22
    ACD/KOC (pH 5.5): 1148.24
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 132.22
    ACD/KOC (pH 7.4): 1148.22
    Polar Surface Area: 65 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 246.7±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-009  (Modified Grain method)
    Subcooled liquid VP: 2.32E-007 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):  83.31
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -10.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1213
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5656  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9274  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6032
   Biowin6 (MITI Non-Linear Model):   0.4921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2785
 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):  3.09E-005 Pa (2.32E-007 mm Hg)
  Log Koa (Koawin est  ): 13.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.097 
       Octanol/air (Koa) model:  3.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.778 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0333 E-12 cm3/molecule-sec
      Half-Life =     0.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228
      Log Koc:  2.358 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.903E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.636  days   
  Kb Half-Life at pH 7:     276.365  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.259 (BCF = 18.14)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.639E+009  hours   (6.83E+007 days)
    Half-Life from Model Lake : 1.788E+010  hours   (7.45E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       3.03e-005       14.2         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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