ChemSpider 2D Image | Methyl [(4E)-4-(4,5-dimethoxy-2-methylbenzylidene)-2,5-dioxo-1-imidazolidinyl]acetate | C16H18N2O6

Methyl [(4E)-4-(4,5-dimethoxy-2-methylbenzylidene)-2,5-dioxo-1-imidazolidinyl]acetate

  • Molecular FormulaC16H18N2O6
  • Average mass334.324 Da
  • Monoisotopic mass334.116486 Da
  • ChemSpider ID4736057

  • Double-bond stereo - Double-bond stereo

More details:

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

[(4E)-4-(4,5-Diméthoxy-2-méthylbenzylidène)-2,5-dioxo-1-imidazolidinyl]acétate de méthyle [French] [ACD/IUPAC Name]
1-Imidazolidineacetic acid, 4-[(4,5-dimethoxy-2-methylphenyl)methylene]-2,5-dioxo-, methyl ester, (4E)- [ACD/Index Name]
Methyl [(4E)-4-(4,5-dimethoxy-2-methylbenzylidene)-2,5-dioxo-1-imidazolidinyl]acetate [ACD/IUPAC Name]
Methyl-[(4E)-4-(4,5-dimethoxy-2-methylbenzyliden)-2,5-dioxo-1-imidazolidinyl]acetat [German] [ACD/IUPAC Name]

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

ASN 11090183 [DBID]
ZINC04997963 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.576
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.02
ACD/KOC (pH 5.5): 125.66
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.40
ACD/KOC (pH 7.4): 91.73
Polar Surface Area: 94 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 258.4±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-011  (Modified Grain method)
    Subcooled liquid VP: 3.04E-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):  126
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.634E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -11.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0810
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6800  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5664
   Biowin6 (MITI Non-Linear Model):   0.2747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5151
 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):  4.05E-007 Pa (3.04E-009 mm Hg)
  Log Koa (Koawin est  ): 13.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4 
       Octanol/air (Koa) model:  23.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.1030 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.857 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
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  129
      Log Koc:  2.111 

 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 = 0.910 (BCF = 8.13)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.431E+010  hours   (1.43E+009 days)
    Half-Life from Model Lake : 3.743E+011  hours   (1.56E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.000129        2.89         1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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