ChemSpider 2D Image | N-(3,5-Dimethoxyphenyl)-2-[3-(2-methoxyethyl)-1-(3-methylphenyl)-2,5-dioxo-4-imidazolidinyl]acetamide | C23H27N3O6

N-(3,5-Dimethoxyphenyl)-2-[3-(2-methoxyethyl)-1-(3-methylphenyl)-2,5-dioxo-4-imidazolidinyl]acetamide

  • Molecular FormulaC23H27N3O6
  • Average mass441.477 Da
  • Monoisotopic mass441.189972 Da
  • ChemSpider ID2416553

More details:

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

4-Imidazolidineacetamide, N-(3,5-dimethoxyphenyl)-3-(2-methoxyethyl)-1-(3-methylphenyl)-2,5-dioxo- [ACD/Index Name]
N-(3,5-Dimethoxyphenyl)-2-[3-(2-methoxyethyl)-1-(3-methylphenyl)-2,5-dioxo-4-imidazolidinyl]acetamid [German] [ACD/IUPAC Name]
N-(3,5-Dimethoxyphenyl)-2-[3-(2-methoxyethyl)-1-(3-methylphenyl)-2,5-dioxo-4-imidazolidinyl]acetamide [ACD/IUPAC Name]
N-(3,5-Diméthoxyphényl)-2-[3-(2-méthoxyéthyl)-1-(3-méthylphényl)-2,5-dioxo-4-imidazolidinyl]acétamide [French] [ACD/IUPAC Name]
1042698-06-5 [RN]
N-(3,5-dimethoxyphenyl)-2-[3-(2-methoxyethyl)-1-(3-methylphenyl)-2,5-dioxo(1,3-diazolidin-4-yl)]acetamide
N-(3,5-dimethoxyphenyl)-2-[3-(2-methoxyethyl)-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
N-(3,5-Dimethoxy-phenyl)-2-[3-(2-methoxy-ethyl)-2,5-dioxo-1-m-tolyl-imidazolidin-4-yl]-acetamide

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

BAS 13694474 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.587
    Molar Refractivity: 118.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.85
    ACD/KOC (pH 5.5): 469.01
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 37.85
    ACD/KOC (pH 7.4): 469.01
    Polar Surface Area: 97 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 351.3±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-016  (Modified Grain method)
    Subcooled liquid VP: 6.52E-013 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):  529
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.918E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -17.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7186
   Biowin2 (Non-Linear Model)     :   0.7456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9696  (months      )
   Biowin4 (Primary Survey Model) :   3.4922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1782
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7941
 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):  8.69E-011 Pa (6.52E-013 mm Hg)
  Log Koa (Koawin est  ): 17.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+004 
       Octanol/air (Koa) model:  1.98E+005 
   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 = 241.6573 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  474.1
      Log Koc:  2.676 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+016  hours   (4.344E+014 days)
    Half-Life from Model Lake : 1.137E+017  hours   (4.739E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.97e-006       1.06         1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.1            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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