Found 1079 results

Search term: MF = 'C_{24}H_{21}ClN_{4}O_{3}S'
ChemSpider 2D Image | 2-[1-(4-Chlorophenyl)-5-oxo-3-(3-pyridinylmethyl)-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide | C24H21ClN4O3S

2-[1-(4-Chlorophenyl)-5-oxo-3-(3-pyridinylmethyl)-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide

  • Molecular FormulaC24H21ClN4O3S
  • Average mass480.966 Da
  • Monoisotopic mass480.102295 Da
  • ChemSpider ID2209959

More details:

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

2-[1-(4-Chlorophenyl)-5-oxo-3-(3-pyridinylmethyl)-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-[1-(4-Chlorophényl)-5-oxo-3-(3-pyridinylméthyl)-2-thioxo-4-imidazolidinyl]-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-[1-(4-chlorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
2-[1-(4-Chlorphenyl)-5-oxo-3-(3-pyridinylmethyl)-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
4-Imidazolidineacetamide, 1-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-oxo-3-(3-pyridinylmethyl)-2-thioxo- [ACD/Index Name]
2-[1-(4-chlorophenyl)-5-oxo-3-(3-pyridylmethyl)-2-thioxo(1,3-diazolidin-4-yl)]-N-(4-methoxyphenyl)acetamide
2-[1-(4-chlorophenyl)-5-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
2-[1-(4-CHLOROPHENYL)-5-OXO-3-[(PYRIDIN-3-YL)METHYL]-2-SULFANYLIDENEIMIDAZOLIDIN-4-YL]-N-(4-METHOXYPHENYL)ACETAMIDE
2-[1-(4-Chloro-phenyl)-5-oxo-3-pyridin-3-ylmethyl-2-thioxo-imidazolidin-4-yl]-N-(4-methoxy-phenyl)-acetamide
361373-62-8 [RN]

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

A2376/0100496 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.704
    Molar Refractivity: 129.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 73.34
    ACD/KOC (pH 5.5): 733.08
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 80.52
    ACD/KOC (pH 7.4): 804.82
    Polar Surface Area: 107 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 77.0±5.0 dyne/cm
    Molar Volume: 334.0±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  730.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-017  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  26.92
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.727E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -14.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9439
   Biowin2 (Non-Linear Model)     :   0.9452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4948  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0658
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6174
 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):  3.29E-012 Pa (2.47E-014 mm Hg)
  Log Koa (Koawin est  ): 17.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E+005 
       Octanol/air (Koa) model:  1.87E+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 = 127.8162 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.004 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    :  5.208E+004
      Log Koc:  4.717 

 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 = 1.867 (BCF = 73.55)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.869E+013  hours   (7.788E+011 days)
    Half-Life from Model Lake : 2.039E+014  hours   (8.496E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.00754         2.01         1000       
   Water     6.2             4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.42            3.89e+004    0          
     Persistence Time: 5.76e+003 hr

    Click to predict properties on the Chemicalize site


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