ChemSpider 2D Image | 2-[1-(4-Fluorophenyl)-2,5-dioxo-3-(3-pyridinylmethyl)-4-imidazolidinyl]-N-(4-propoxyphenyl)acetamide | C26H25FN4O4

2-[1-(4-Fluorophenyl)-2,5-dioxo-3-(3-pyridinylmethyl)-4-imidazolidinyl]-N-(4-propoxyphenyl)acetamide

  • Molecular FormulaC26H25FN4O4
  • Average mass476.500 Da
  • Monoisotopic mass476.185974 Da
  • ChemSpider ID17520490

More details:






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

2-[1-(4-Fluorophenyl)-2,5-dioxo-3-(3-pyridinylmethyl)-4-imidazolidinyl]-N-(4-propoxyphenyl)acetamide [ACD/IUPAC Name]
2-[1-(4-Fluorophényl)-2,5-dioxo-3-(3-pyridinylméthyl)-4-imidazolidinyl]-N-(4-propoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-[1-(4-Fluorphenyl)-2,5-dioxo-3-(3-pyridinylmethyl)-4-imidazolidinyl]-N-(4-propoxyphenyl)acetamid [German] [ACD/IUPAC Name]
4-Imidazolidineacetamide, 1-(4-fluorophenyl)-2,5-dioxo-N-(4-propoxyphenyl)-3-(3-pyridinylmethyl)- [ACD/Index Name]
1032303-89-1 [RN]
2-[1-(4-fluorophenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
2-[1-(4-Fluoro-phenyl)-2,5-dioxo-3-pyridin-3-ylmethyl-imidazolidin-4-yl]-N-(4-propoxy-phenyl)-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: 1.627
Molar Refractivity: 127.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 117.99
ACD/KOC (pH 5.5): 1014.67
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.57
ACD/KOC (pH 7.4): 1174.48
Polar Surface Area: 92 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 359.3±3.0 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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-017  (Modified Grain method)
    Subcooled liquid VP: 5.67E-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):  135.4
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.477E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -17.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1018
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4127  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1957
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0274
 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):  7.56E-012 Pa (5.67E-014 mm Hg)
  Log Koa (Koawin est  ): 20.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.97E+005 
       Octanol/air (Koa) model:  8.39E+007 
   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 =  49.2549 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.606 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    :  2.669E+005
      Log Koc:  5.426 

 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 = 1.260 (BCF = 18.18)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.032E+016  hours   (2.097E+015 days)
    Half-Life from Model Lake : 5.489E+017  hours   (2.287E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       2.75e-006       5.21         1000       
   Water     11.5            4.32e+003    1000       
   Soil      88.4            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.9e+003 hr




                    

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