ChemSpider 2D Image | 2-(3-Cyclopentyl-2,4,5-trioxo-1-imidazolidinyl)-N-[2-(4-fluorophenyl)ethyl]acetamide | C18H20FN3O4

2-(3-Cyclopentyl-2,4,5-trioxo-1-imidazolidinyl)-N-[2-(4-fluorophenyl)ethyl]acetamide

  • Molecular FormulaC18H20FN3O4
  • Average mass361.367 Da
  • Monoisotopic mass361.143799 Da
  • ChemSpider ID1906858

More details:

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

1-Imidazolidineacetamide, 3-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-2,4,5-trioxo- [ACD/Index Name]
2-(3-Cyclopentyl-2,4,5-trioxo-1-imidazolidinyl)-N-[2-(4-fluorophenyl)ethyl]acetamide [ACD/IUPAC Name]
2-(3-Cyclopentyl-2,4,5-trioxo-1-imidazolidinyl)-N-[2-(4-fluorophényl)éthyl]acétamide [French] [ACD/IUPAC Name]
2-(3-Cyclopentyl-2,4,5-trioxo-1-imidazolidinyl)-N-[2-(4-fluorphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]

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

ZINC03442765 [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: 615.0±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 325.7±29.6 °C
Index of Refraction: 1.590
Molar Refractivity: 89.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.92
ACD/KOC (pH 5.5): 75.04
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.92
ACD/KOC (pH 7.4): 75.04
Polar Surface Area: 87 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 264.1±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-015  (Modified Grain method)
    Subcooled liquid VP: 4.14E-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):  9.191
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  331.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.114E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -15.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0303
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8646  (months      )
   Biowin4 (Primary Survey Model) :   3.4767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0516
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6239
 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):  5.52E-010 Pa (4.14E-012 mm Hg)
  Log Koa (Koawin est  ): 19.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E+003 
       Octanol/air (Koa) model:  2.7E+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 =  30.5256 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.205 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    :  112.1
      Log Koc:  2.050 

 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 = 1.788 (BCF = 61.42)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.952E+014  hours   (1.23E+013 days)
    Half-Life from Model Lake : 3.221E+015  hours   (1.342E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       8.07e-006       8.41         1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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