ChemSpider 2D Image | 1-(4-Fluorophenyl)-2-imidazolidinone | C9H9FN2O

1-(4-Fluorophenyl)-2-imidazolidinone

  • Molecular FormulaC9H9FN2O
  • Average mass180.179 Da
  • Monoisotopic mass180.069885 Da
  • ChemSpider ID1222102

More details:

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

1-(4-Fluorophenyl)-2-imidazolidinone [ACD/IUPAC Name]
1-(4-Fluorophényl)-2-imidazolidinone [French] [ACD/IUPAC Name]
1-(4-Fluorophenyl)imidazolidin-2-one
1-(4-Fluorphenyl)-2-imidazolidinon [German] [ACD/IUPAC Name]
2-Imidazolidinone, 1-(4-fluorophenyl)- [ACD/Index Name]
53159-75-4 [RN]
[53159-75-4] [RN]
1-(4-fluorophenyl)ethan-1-amine hydrochloride
1-(4-Fluorophenyl)ethanamine hydrochloride
1-(4-Fluorophenyl)tetrahydro-2H-imidazol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01393782 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.557
    Molar Refractivity: 45.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 3.28
    ACD/KOC (pH 5.5): 81.51
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 3.28
    ACD/KOC (pH 7.4): 81.51
    Polar Surface Area: 32 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 140.7±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000456 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):  6477
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11448 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.632E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -6.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1482
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2658
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2143
 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):  0.0608 Pa (0.000456 mm Hg)
  Log Koa (Koawin est  ): 7.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93E-005 
       Octanol/air (Koa) model:  1.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00178 
       Mackay model           :  0.00393 
       Octanol/air (Koa) model:  0.00127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2200 E-12 cm3/molecule-sec
      Half-Life =     0.953 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.4
      Log Koc:  2.010 

 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 = 0.137 (BCF = 1.372)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.686E+005  hours   (7027 days)
    Half-Life from Model Lake :  1.84E+006  hours   (7.666E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0574          22.9         1000       
   Water     39.9            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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