ChemSpider 2D Image | 2-{1-Benzyl-3-[2-(4-morpholinyl)ethyl]-5-oxo-2-thioxo-4-imidazolidinyl}-N-(4-methoxyphenyl)acetamide | C25H30N4O4S

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

  • Molecular FormulaC25H30N4O4S
  • Average mass482.595 Da
  • Monoisotopic mass482.198761 Da
  • ChemSpider ID2760844

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-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-{1-Benzyl-3-[2-(4-morpholinyl)ethyl]-5-oxo-2-thioxo-4-imidazolidinyl}-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-{1-Benzyl-3-[2-(4-morpholinyl)éthyl]-5-oxo-2-thioxo-4-imidazolidinyl}-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
4-Imidazolidineacetamide, N-(4-methoxyphenyl)-3-[2-(4-morpholinyl)ethyl]-5-oxo-1-(phenylmethyl)-2-thioxo- [ACD/Index Name]
1030856-20-2 [RN]
2-[1-benzyl-3-(2-morpholin-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
2-[1-benzyl-3-(2-morpholin-4-ylethyl)-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
2-[1-Benzyl-3-(2-morpholin-4-yl-ethyl)-5-oxo-2-thioxo-imidazolidin-4-yl]-N-(4-methoxy-phenyl)-acetamide
2-{1-BENZYL-3-[2-(MORPHOLIN-4-YL)ETHYL]-5-OXO-2-SULFANYLIDENEIMIDAZOLIDIN-4-YL}-N-(4-METHOXYPHENYL)ACETAMIDE
2-{1-benzyl-3-[2-(morpholin-4-yl)ethyl]-5-oxo-2-thioxoimidazolidin-4-yl}-N-(4-methoxyphenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3268/0138996 [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: 1.660
    Molar Refractivity: 133.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 2.41
    ACD/KOC (pH 5.5): 39.62
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.14
    ACD/KOC (pH 7.4): 216.35
    Polar Surface Area: 106 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 68.3±5.0 dyne/cm
    Molar Volume: 361.9±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-017  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  28.16
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.999E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -17.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8556
   Biowin2 (Non-Linear Model)     :   0.9324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6705  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0264
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1119
 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):  3.69E-012 Pa (2.77E-014 mm Hg)
  Log Koa (Koawin est  ): 19.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E+005 
       Octanol/air (Koa) model:  2.66E+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 = 300.4469 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.632 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    :  1858
      Log Koc:  3.269 

 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 = 0.667 (BCF = 4.65)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.457E+015  hours   (3.941E+014 days)
    Half-Life from Model Lake : 1.032E+017  hours   (4.299E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       6.11e-005       0.854        1000       
   Water     29.6            4.32e+003    1000       
   Soil      70.3            8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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