ChemSpider 2D Image | Methyl [(4E)-4-(3-ethoxy-4-hydroxybenzylidene)-2,5-dioxo-1-imidazolidinyl]acetate | C15H16N2O6

Methyl [(4E)-4-(3-ethoxy-4-hydroxybenzylidene)-2,5-dioxo-1-imidazolidinyl]acetate

  • Molecular FormulaC15H16N2O6
  • Average mass320.297 Da
  • Monoisotopic mass320.100830 Da
  • ChemSpider ID4804935
  • Double-bond stereo - Double-bond stereo


More details:






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

[(4E)-4-(3-Éthoxy-4-hydroxybenzylidène)-2,5-dioxo-1-imidazolidinyl]acétate de méthyle [French] [ACD/IUPAC Name]
1-Imidazolidineacetic acid, 4-[(3-ethoxy-4-hydroxyphenyl)methylene]-2,5-dioxo-, methyl ester, (4E)- [ACD/Index Name]
Methyl [(4E)-4-(3-ethoxy-4-hydroxybenzylidene)-2,5-dioxo-1-imidazolidinyl]acetate [ACD/IUPAC Name]
Methyl-[(4E)-4-(3-ethoxy-4-hydroxybenzyliden)-2,5-dioxo-1-imidazolidinyl]acetat [German] [ACD/IUPAC Name]

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

ASN 11089292 [DBID]
ZINC05006470 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.608
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.60
ACD/KOC (pH 5.5): 86.86
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 47.24
Polar Surface Area: 105 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 233.1±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-013  (Modified Grain method)
    Subcooled liquid VP: 1.6E-010 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):  308
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  436.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -14.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0170
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7314  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4929
   Biowin6 (MITI Non-Linear Model):   0.2356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7997
 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):  2.13E-008 Pa (1.6E-010 mm Hg)
  Log Koa (Koawin est  ): 16.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  141 
       Octanol/air (Koa) model:  4.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.0703 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.331 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  327.4
      Log Koc:  2.515 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.636 (BCF = 4.321)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.588E+013  hours   (6.615E+011 days)
    Half-Life from Model Lake : 1.732E+014  hours   (7.216E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       6.07e-006       3.44         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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