ChemSpider 2D Image | Ethyl 4-{[(1E)-3-(3,4-dimethoxyphenyl)-3-oxo-1-propen-1-yl]amino}benzoate | C20H21NO5

Ethyl 4-{[(1E)-3-(3,4-dimethoxyphenyl)-3-oxo-1-propen-1-yl]amino}benzoate

  • Molecular FormulaC20H21NO5
  • Average mass355.384 Da
  • Monoisotopic mass355.141968 Da
  • ChemSpider ID1479574

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{[(1E)-3-(3,4-Diméthoxyphényl)-3-oxo-1-propén-1-yl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(1E)-3-(3,4-dimethoxyphenyl)-3-oxo-1-propen-1-yl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(1E)-3-(3,4-dimethoxyphenyl)-3-oxo-1-propen-1-yl]amino}benzoate [ACD/IUPAC Name]
ethyl 4-{[(1E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-1-yl]amino}benzoate
Ethyl-4-{[(1E)-3-(3,4-dimethoxyphenyl)-3-oxo-1-propen-1-yl]amino}benzoat [German] [ACD/IUPAC Name]
(E)-ethyl 4-((3-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-1-yl)amino)benzoate
1164462-75-2 [RN]
4-[3-(3,4-Dimethoxy-phenyl)-3-oxo-propenylamino]-benzoic acid ethyl ester
ethyl 4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate

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

MLS000570957 [DBID]
SMR000193379 [DBID]
ZINC01216758 [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: 512.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.5±30.1 °C
    Index of Refraction: 1.587
    Molar Refractivity: 99.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 300.06
    ACD/KOC (pH 5.5): 2064.40
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 300.06
    ACD/KOC (pH 7.4): 2064.40
    Polar Surface Area: 74 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 297.3±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-009  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  12.76
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7255 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -12.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7894
   Biowin2 (Non-Linear Model)     :   0.9849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2803  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4696
   Biowin6 (MITI Non-Linear Model):   0.1611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3335
 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):  3.36E-005 Pa (2.52E-007 mm Hg)
  Log Koa (Koawin est  ): 15.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0893 
       Octanol/air (Koa) model:  421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.763 
       Mackay model           :  0.877 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9114 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  47.5074 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.796 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.702 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.82 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  371.6
      Log Koc:  2.570 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.194E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.456  years  
  Kb Half-Life at pH 7:     354.562  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.852 (BCF = 7.12)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.999E+010  hours   (2.499E+009 days)
    Half-Life from Model Lake : 6.544E+011  hours   (2.727E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       7.59e-007       5.49         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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