ChemSpider 2D Image | 5-Hydroxy-2-phenyl-3-propyl-5-(trifluoromethyl)-3,5-dihydro-4H-imidazol-4-one | C13H13F3N2O2

5-Hydroxy-2-phenyl-3-propyl-5-(trifluoromethyl)-3,5-dihydro-4H-imidazol-4-one

  • Molecular FormulaC13H13F3N2O2
  • Average mass286.250 Da
  • Monoisotopic mass286.092926 Da
  • ChemSpider ID2268647

More details:

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

4H-Imidazol-4-one, 3,5-dihydro-5-hydroxy-2-phenyl-3-propyl-5-(trifluoromethyl)- [ACD/Index Name]
5-Hydroxy-2-phenyl-3-propyl-5-(trifluormethyl)-3,5-dihydro-4H-imidazol-4-on [German] [ACD/IUPAC Name]
5-Hydroxy-2-phenyl-3-propyl-5-(trifluoromethyl)-3,5-dihydro-4H-imidazol-4-one [ACD/IUPAC Name]
5-Hydroxy-2-phényl-3-propyl-5-(trifluorométhyl)-3,5-dihydro-4H-imidazol-4-one [French] [ACD/IUPAC Name]
4-hydroxy-2-phenyl-1-propyl-4-(trifluoromethyl)-2-imidazolin-5-one
5-hydroxy-2-phenyl-3-propyl-5-(trifluoromethyl)imidazol-4-one
5-Hydroxy-2-phenyl-3-propyl-5-trifluoromethyl-3,5-dihydro-imidazol-4-one
914202-09-8 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 347.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 163.9±30.7 °C
Index of Refraction: 1.536
Molar Refractivity: 66.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.75
ACD/KOC (pH 5.5): 355.74
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.15
ACD/KOC (pH 7.4): 306.13
Polar Surface Area: 53 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 39.3±7.0 dyne/cm
Molar Volume: 213.5±7.0 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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-008  (Modified Grain method)
    Subcooled liquid VP: 5.85E-007 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):  11.2
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.349E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -5.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2452
   Biowin2 (Non-Linear Model)     :   0.0187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8093  (months      )
   Biowin4 (Primary Survey Model) :   3.2172  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2472
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3526
 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):  7.8E-005 Pa (5.85E-007 mm Hg)
  Log Koa (Koawin est  ): 9.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  0.000246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.581 
       Mackay model           :  0.755 
       Octanol/air (Koa) model:  0.0193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4620 E-12 cm3/molecule-sec
      Half-Life =     1.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  987.8
      Log Koc:  2.995 

 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 = 2.113 (BCF = 129.6)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9090  hours   (378.7 days)
    Half-Life from Model Lake :  9.93E+004  hours   (4138 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.237           24.5         1000       
   Water     11.3            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  1.41            1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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