ChemSpider 2D Image | 1-(4-Chlorophenyl)-2-imidazolidinone | C9H9ClN2O

1-(4-Chlorophenyl)-2-imidazolidinone

  • Molecular FormulaC9H9ClN2O
  • Average mass196.634 Da
  • Monoisotopic mass196.040344 Da
  • ChemSpider ID24640

More details:

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

1-(4-Chlorophenyl)-2-imidazolidinone [ACD/IUPAC Name]
1-(4-Chlorophényl)-2-imidazolidinone [French] [ACD/IUPAC Name]
1-(4-Chlorophenyl)imidazolidin-2-one
1-(4-Chlorphenyl)-2-imidazolidinon [German] [ACD/IUPAC Name]
14088-99-4 [RN]
2-Imidazolidinone, 1-(4-chlorophenyl)- [ACD/Index Name]
1-(4-chlorophenyl)-2,3-dihydro-1H-imidazol-2-one
1-(4-Chloro-phenyl)-imidazolidin-2-one
1-(p-Chlorophenyl)-2-imidazolidinone
109130-26-9 [RN]
More...

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

AI3-60268 [DBID]
BRN 0170674 [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: 1.592
    Molar Refractivity: 50.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.08
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.35
    ACD/KOC (pH 5.5): 198.04
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.35
    ACD/KOC (pH 7.4): 198.04
    Polar Surface Area: 32 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 148.4±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000136 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):  2240
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2924.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -6.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4715
   Biowin2 (Non-Linear Model)     :   0.1420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2056
   Biowin6 (MITI Non-Linear Model):   0.0819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1879
 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):  0.0181 Pa (0.000136 mm Hg)
  Log Koa (Koawin est  ): 8.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000165 
       Octanol/air (Koa) model:  6.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00594 
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  0.00547 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6543 E-12 cm3/molecule-sec
      Half-Life =     1.004 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0095 (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 = 0.479 (BCF = 3.015)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.774E+005  hours   (1.156E+004 days)
    Half-Life from Model Lake : 3.026E+006  hours   (1.261E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.0331          24.1         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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