ChemSpider 2D Image | 2-[3-(3,4-Dimethoxybenzyl)-1-(3-methoxyphenyl)-2,5-dioxo-4-imidazolidinyl]-N-ethylacetamide | C23H27N3O6

2-[3-(3,4-Dimethoxybenzyl)-1-(3-methoxyphenyl)-2,5-dioxo-4-imidazolidinyl]-N-ethylacetamide

  • Molecular FormulaC23H27N3O6
  • Average mass441.477 Da
  • Monoisotopic mass441.189972 Da
  • ChemSpider ID2253381

More details:






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

2-[3-(3,4-Dimethoxybenzyl)-1-(3-methoxyphenyl)-2,5-dioxo-4-imidazolidinyl]-N-ethylacetamid [German] [ACD/IUPAC Name]
2-[3-(3,4-Dimethoxybenzyl)-1-(3-methoxyphenyl)-2,5-dioxo-4-imidazolidinyl]-N-ethylacetamide [ACD/IUPAC Name]
2-[3-(3,4-Diméthoxybenzyl)-1-(3-méthoxyphényl)-2,5-dioxo-4-imidazolidinyl]-N-éthylacétamide [French] [ACD/IUPAC Name]
4-Imidazolidineacetamide, 3-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-1-(3-methoxyphenyl)-2,5-dioxo- [ACD/Index Name]
2-[3-(3,4-dimethoxybenzyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-ethylacetamide
2-[3-(3,4-Dimethoxy-benzyl)-1-(3-methoxy-phenyl)-2,5-dioxo-imidazolidin-4-yl]-N-ethyl-acetamide
2-{3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)-2,5-dioxo(1,3-diazolidin-4-yl)}-N-ethylacetamide
C636-2441

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

A3635/0154238 [DBID]
NCGC00110790-01 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.574
Molar Refractivity: 117.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 14.08
ACD/KOC (pH 5.5): 231.04
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 14.08
ACD/KOC (pH 7.4): 231.04
Polar Surface Area: 97 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 354.9±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) =  0.28

 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):  47.27
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.742E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -17.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1432
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9950  (months      )
   Biowin4 (Primary Survey Model) :   3.6476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2258
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0999
 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  ): 17.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+004 
       Octanol/air (Koa) model:  6.58E+004 
   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 = 217.5945 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 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    :  7000
      Log Koc:  3.845 

 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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.07E+015  hours   (2.946E+014 days)
    Half-Life from Model Lake : 7.713E+016  hours   (3.214E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.98e-006       1.18         1000       
   Water     48.1            1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

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