ChemSpider 2D Image | 1-{(1R)-1-[(2R)-2-(2,4-Difluorophenyl)-2-oxiranyl]ethyl}-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-dihydro-2H-imidazol-2-one | C22H18F6N2O3

1-{(1R)-1-[(2R)-2-(2,4-Difluorophenyl)-2-oxiranyl]ethyl}-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-dihydro-2H-imidazol-2-one

  • Molecular FormulaC22H18F6N2O3
  • Average mass472.380 Da
  • Monoisotopic mass472.122162 Da
  • ChemSpider ID8799625

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-{(1R)-1-[(2R)-2-(2,4-Difluorophenyl)-2-oxiranyl]ethyl}-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-dihydro-2H-imidazol-2-one [ACD/IUPAC Name]
1-{(1R)-1-[(2R)-2-(2,4-Difluorophényl)-2-oxiranyl]éthyl}-3-[4-(2,2,3,3-tétrafluoropropoxy)phényl]-1,3-dihydro-2H-imidazol-2-one [French] [ACD/IUPAC Name]
1-{(1R)-1-[(2R)-2-(2,4-Difluorphenyl)-2-oxiranyl]ethyl}-3-[4-(2,2,3,3-tetrafluorpropoxy)phenyl]-1,3-dihydro-2H-imidazol-2-on [German] [ACD/IUPAC Name]
2H-Imidazol-2-one, 1-[(1R)-1-[(2R)-2-(2,4-difluorophenyl)oxiranyl]ethyl]-1,3-dihydro-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 512.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.7±32.9 °C
Index of Refraction: 1.548
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 268.37
ACD/KOC (pH 5.5): 1905.88
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 268.37
ACD/KOC (pH 7.4): 1905.88
Polar Surface Area: 45 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 327.5±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-009  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  0.2485
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -9.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6806
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8503  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9536  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2189
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2320
 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):  3.43E-005 Pa (2.57E-007 mm Hg)
  Log Koa (Koawin est  ): 13.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0875 
       Octanol/air (Koa) model:  8.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.76 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7314 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.014 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.154E+004
      Log Koc:  4.911 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.557E+004  L/mol-sec
  Ka Half-Life at pH 7:       4.517  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.578 (BCF = 378.7)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.018E+008  hours   (4.242E+006 days)
    Half-Life from Model Lake : 1.111E+009  hours   (4.627E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.000111        3.93         1000       
   Water     3.81            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  3.21            3.89e+004    0          
     Persistence Time: 8.32e+003 hr

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