ChemSpider 2D Image | 2-[1-(3-Chloro-4-methoxyphenyl)-5-oxo-3-(2-pyridinylmethyl)-2-thioxo-4-imidazolidinyl]-N-(4-fluorophenyl)acetamide | C24H20ClFN4O3S

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

  • Molecular FormulaC24H20ClFN4O3S
  • Average mass498.957 Da
  • Monoisotopic mass498.092865 Da
  • ChemSpider ID4100567

More details:

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

2-[1-(3-Chlor-4-methoxyphenyl)-5-oxo-3-(2-pyridinylmethyl)-2-thioxo-4-imidazolidinyl]-N-(4-fluorphenyl)acetamid [German] [ACD/IUPAC Name]
2-[1-(3-Chloro-4-methoxyphenyl)-5-oxo-3-(2-pyridinylmethyl)-2-thioxo-4-imidazolidinyl]-N-(4-fluorophenyl)acetamide [ACD/IUPAC Name]
2-[1-(3-Chloro-4-méthoxyphényl)-5-oxo-3-(2-pyridinylméthyl)-2-thioxo-4-imidazolidinyl]-N-(4-fluorophényl)acétamide [French] [ACD/IUPAC Name]
4-Imidazolidineacetamide, 1-(3-chloro-4-methoxyphenyl)-N-(4-fluorophenyl)-5-oxo-3-(2-pyridinylmethyl)-2-thioxo- [ACD/Index Name]
2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-(2-pyridylmethyl)-2-thioxo(1,3-diazolidin-4-yl)]-N-(4-fluorophenyl)acetamide
2-[1-(3-CHLORO-4-METHOXYPHENYL)-5-OXO-3-(PYRIDIN-2-YLMETHYL)-2-SULFANYLIDENEIMIDAZOLIDIN-4-YL]-N-(4-FLUOROPHENYL)ACETAMIDE
2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-(pyridin-2-ylmethyl)-2-thioxoimidazolidin-4-yl]-N-(4-fluorophenyl)acetamide
2-[1-(3-CHLORO-4-METHOXYPHENYL)-5-OXO-3-[(PYRIDIN-2-YL)METHYL]-2-SULFANYLIDENEIMIDAZOLIDIN-4-YL]-N-(4-FLUOROPHENYL)ACETAMIDE

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

A3573/0151638 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.693
Molar Refractivity: 129.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.88
ACD/KOC (pH 5.5): 1224.29
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 149.09
ACD/KOC (pH 7.4): 1251.22
Polar Surface Area: 107 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 75.3±5.0 dyne/cm
Molar Volume: 338.4±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  728.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-017  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  13.93
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035465 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.693E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -14.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1254
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0481  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6506  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1101
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5219
 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):  3.89E-012 Pa (2.92E-014 mm Hg)
  Log Koa (Koawin est  ): 18.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E+005 
       Octanol/air (Koa) model:  2.54E+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 = 124.6882 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.029 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    :  8.611E+004
      Log Koc:  4.935 

 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 = 2.021 (BCF = 104.9)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.631E+013  hours   (6.795E+011 days)
    Half-Life from Model Lake : 1.779E+014  hours   (7.412E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.00718         2.06         1000       
   Water     5.59            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.662           3.89e+004    0          
     Persistence Time: 6.05e+003 hr

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