ChemSpider 2D Image | 1-(2-Phenoxyethyl)-3-[3-(trifluoromethyl)phenyl]-2-imidazolidinone | C18H17F3N2O2

1-(2-Phenoxyethyl)-3-[3-(trifluoromethyl)phenyl]-2-imidazolidinone

  • Molecular FormulaC18H17F3N2O2
  • Average mass350.335 Da
  • Monoisotopic mass350.124207 Da
  • ChemSpider ID1222085

More details:

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

1-(2-Phenoxyethyl)-3-[3-(trifluormethyl)phenyl]-2-imidazolidinon [German] [ACD/IUPAC Name]
1-(2-Phenoxyethyl)-3-[3-(trifluoromethyl)phenyl]-2-imidazolidinone [ACD/IUPAC Name]
1-(2-Phénoxyéthyl)-3-[3-(trifluorométhyl)phényl]-2-imidazolidinone [French] [ACD/IUPAC Name]
2-Imidazolidinone, 1-(2-phenoxyethyl)-3-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
1-(2-phenoxyethyl)-3-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
1-(2-phenoxyethyl)-3-[3-(trifluoromethyl)phenyl]tetrahydro-2H-imidazol-2-one
866040-40-6 [RN]
MFCD03848604 [MDL number]

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

ZINC01393762 [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: 442.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.7±31.5 °C
    Index of Refraction: 1.548
    Molar Refractivity: 86.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 695.76
    ACD/KOC (pH 5.5): 3769.07
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 695.76
    ACD/KOC (pH 7.4): 3769.07
    Polar Surface Area: 33 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 271.0±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-007  (Modified Grain method)
    Subcooled liquid VP: 2.55E-006 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):  3.55
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.363E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -7.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3203
   Biowin2 (Non-Linear Model)     :   0.0269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8759  (months      )
   Biowin4 (Primary Survey Model) :   3.1499  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1295
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1854
 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):  0.00034 Pa (2.55E-006 mm Hg)
  Log Koa (Koawin est  ): 11.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00882 
       Octanol/air (Koa) model:  0.0845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.242 
       Mackay model           :  0.414 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8227 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.827E+004
      Log Koc:  4.262 

 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 = 2.221 (BCF = 166.4)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.502E+006  hours   (1.042E+005 days)
    Half-Life from Model Lake : 2.729E+007  hours   (1.137E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.00282         5.15         1000       
   Water     8.86            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.58            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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