ChemSpider 2D Image | Ethyl 4-[({[(2E)-3-(4-methoxyphenyl)-2-propenoyl]oxy}acetyl)amino]benzoate | C21H21NO6

Ethyl 4-[({[(2E)-3-(4-methoxyphenyl)-2-propenoyl]oxy}acetyl)amino]benzoate

  • Molecular FormulaC21H21NO6
  • Average mass383.395 Da
  • Monoisotopic mass383.136902 Da
  • ChemSpider ID1009280

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(2-{[(2E)-3-(4-Méthoxyphényl)-2-propenoyl]oxy}acétyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[[(2E)-3-(4-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[({[(2E)-3-(4-methoxyphenyl)-2-propenoyl]oxy}acetyl)amino]benzoate [ACD/IUPAC Name]
Ethyl 4-[({[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}acetyl)amino]benzoate
Ethyl-4-[({[(2E)-3-(4-methoxyphenyl)-2-propenoyl]oxy}acetyl)amino]benzoat [German] [ACD/IUPAC Name]
(E)-ethyl 4-(2-((3-(4-methoxyphenyl)acryloyl)oxy)acetamido)benzoate
{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}methyl (2E)-3-(4-methoxyphenyl)prop-2-enoate
691365-39-6 [RN]
ethyl 4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate

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

ZINC00959592 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 609.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 322.3±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 105.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.37
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 368.76
    ACD/KOC (pH 5.5): 2392.66
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 368.75
    ACD/KOC (pH 7.4): 2392.61
    Polar Surface Area: 91 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 306.3±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-011  (Modified Grain method)
    Subcooled liquid VP: 7.36E-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):  1.718
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.964E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -13.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2554
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5200  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0350  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7586
   Biowin6 (MITI Non-Linear Model):   0.6164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2277
 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):  9.81E-007 Pa (7.36E-009 mm Hg)
  Log Koa (Koawin est  ): 17.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06 
       Octanol/air (Koa) model:  4.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5831 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  50.2431 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.697 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.555 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  909.1
      Log Koc:  2.959 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.561E-002  L/mol-sec
  Kb Half-Life at pH 8:     122.276  days   
  Kb Half-Life at pH 7:       3.348  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.324 (BCF = 210.6)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.245E+011  hours   (3.852E+010 days)
    Half-Life from Model Lake : 1.009E+013  hours   (4.202E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       1.55e-006       4.47         1000       
   Water     11              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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