ChemSpider 2D Image | 2-{1-Benzyl-3-[2-(4-morpholinyl)ethyl]-5-oxo-2-thioxo-4-imidazolidinyl}-N-(4-ethoxyphenyl)acetamide | C26H32N4O4S

2-{1-Benzyl-3-[2-(4-morpholinyl)ethyl]-5-oxo-2-thioxo-4-imidazolidinyl}-N-(4-ethoxyphenyl)acetamide

  • Molecular FormulaC26H32N4O4S
  • Average mass496.622 Da
  • Monoisotopic mass496.214417 Da
  • ChemSpider ID3256800

More details:






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

2-{1-Benzyl-3-[2-(4-morpholinyl)ethyl]-5-oxo-2-thioxo-4-imidazolidinyl}-N-(4-ethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-{1-Benzyl-3-[2-(4-morpholinyl)ethyl]-5-oxo-2-thioxo-4-imidazolidinyl}-N-(4-ethoxyphenyl)acetamide [ACD/IUPAC Name]
2-{1-Benzyl-3-[2-(4-morpholinyl)éthyl]-5-oxo-2-thioxo-4-imidazolidinyl}-N-(4-éthoxyphényl)acétamide [French] [ACD/IUPAC Name]
4-Imidazolidineacetamide, N-(4-ethoxyphenyl)-3-[2-(4-morpholinyl)ethyl]-5-oxo-1-(phenylmethyl)-2-thioxo- [ACD/Index Name]
1024025-01-1 [RN]
2-[1-benzyl-3-(2-morpholin-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
2-[1-benzyl-3-(2-morpholin-4-ylethyl)-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
2-[1-Benzyl-3-(2-morpholin-4-yl-ethyl)-5-oxo-2-thioxo-imidazolidin-4-yl]-N-(4-ethoxy-phenyl)-acetamide
2-{1-BENZYL-3-[2-(MORPHOLIN-4-YL)ETHYL]-5-OXO-2-SULFANYLIDENEIMIDAZOLIDIN-4-YL}-N-(4-ETHOXYPHENYL)ACETAMIDE
2-{1-benzyl-3-[2-(morpholin-4-yl)ethyl]-5-oxo-2-thioxoimidazolidin-4-yl}-N-(4-ethoxyphenyl)acetamide

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: 1.653
Molar Refractivity: 138.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 5.11
ACD/KOC (pH 5.5): 67.91
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 27.91
ACD/KOC (pH 7.4): 370.88
Polar Surface Area: 106 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 66.8±5.0 dyne/cm
Molar Volume: 378.0±5.0 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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  740.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-018  (Modified Grain method)
    Subcooled liquid VP: 1.35E-014 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):  8.721
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.121E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -17.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8489
   Biowin2 (Non-Linear Model)     :   0.9188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6395  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0341
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0859
 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):  1.8E-012 Pa (1.35E-014 mm Hg)
  Log Koa (Koawin est  ): 19.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+006 
       Octanol/air (Koa) model:  6.18E+006 
   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 = 305.7907 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.184 Min
   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    :  3426
      Log Koc:  3.535 

 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 = 1.046 (BCF = 11.11)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.209E+015  hours   (3.004E+014 days)
    Half-Life from Model Lake : 7.864E+016  hours   (3.277E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.000113        0.84         1000       
   Water     16.7            4.32e+003    1000       
   Soil      83.2            8.64e+003    1000       
   Sediment  0.0994          3.89e+004    0          
     Persistence Time: 3.83e+003 hr




                    

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