ChemSpider 2D Image | N-Ethyl-2-{1-(4-fluorophenyl)-5-oxo-3-[2-(4-pyridinyl)ethyl]-2-thioxo-4-imidazolidinyl}acetamide | C20H21FN4O2S

N-Ethyl-2-{1-(4-fluorophenyl)-5-oxo-3-[2-(4-pyridinyl)ethyl]-2-thioxo-4-imidazolidinyl}acetamide

  • Molecular FormulaC20H21FN4O2S
  • Average mass400.470 Da
  • Monoisotopic mass400.136932 Da
  • ChemSpider ID4102506

More details:

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

4-Imidazolidineacetamide, N-ethyl-1-(4-fluorophenyl)-5-oxo-3-[2-(4-pyridinyl)ethyl]-2-thioxo- [ACD/Index Name]
N-Ethyl-2-{1-(4-fluorophenyl)-5-oxo-3-[2-(4-pyridinyl)ethyl]-2-thioxo-4-imidazolidinyl}acetamide [ACD/IUPAC Name]
N-Éthyl-2-{1-(4-fluorophényl)-5-oxo-3-[2-(4-pyridinyl)éthyl]-2-thioxo-4-imidazolidinyl}acétamide [French] [ACD/IUPAC Name]
N-Ethyl-2-{1-(4-fluorphenyl)-5-oxo-3-[2-(4-pyridinyl)ethyl]-2-thioxo-4-imidazolidinyl}acetamid [German] [ACD/IUPAC Name]
N-ethyl-2-[1-(4-fluorophenyl)-5-oxo-3-(2-(4-pyridyl)ethyl)-2-thioxo(1,3-diazolidin-4-yl)]acetamide
N-ethyl-2-[1-(4-fluorophenyl)-5-oxo-3-(2-pyridin-4-ylethyl)-2-thioxoimidazolidin-4-yl]acetamide
N-Ethyl-2-[1-(4-fluoro-phenyl)-5-oxo-3-(2-pyridin-4-yl-ethyl)-2-thioxo-imidazolidin-4-yl]-acetamide
N-ETHYL-2-[1-(4-FLUOROPHENYL)-5-OXO-3-[2-(PYRIDIN-4-YL)ETHYL]-2-SULFANYLIDENEIMIDAZOLIDIN-4-YL]ACETAMIDE
N-ethyl-2-{1-(4-fluorophenyl)-5-oxo-3-[2-(pyridin-4-yl)ethyl]-2-thioxoimidazolidin-4-yl}acetamide

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

A3660/0155112 [DBID]
ZINC01427957 [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: 1.649
Molar Refractivity: 107.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 3.47
ACD/KOC (pH 5.5): 66.71
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.91
ACD/KOC (pH 7.4): 152.18
Polar Surface Area: 98 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 295.8±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-014  (Modified Grain method)
    Subcooled liquid VP: 8.13E-012 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):  1202
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.006E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -12.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2775
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4556  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.8124  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0557
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0739
 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):  1.08E-009 Pa (8.13E-012 mm Hg)
  Log Koa (Koawin est  ): 14.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E+003 
       Octanol/air (Koa) model:  45.8 
   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 = 128.9465 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.995 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    :  8574
      Log Koc:  3.933 

 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 = 0.836 (BCF = 6.851)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.154E+010  hours   (3.814E+009 days)
    Half-Life from Model Lake : 9.986E+011  hours   (4.161E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.00996         1.99         1000       
   Water     24.6            4.32e+003    1000       
   Soil      75.3            8.64e+003    1000       
   Sediment  0.0987          3.89e+004    0          
     Persistence Time: 2.62e+003 hr

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