ChemSpider 2D Image | 1-[4-(4-Chlorophenyl)-1-hydroxy-2,5,5-trimethyl-3-oxido-2,5-dihydro-1H-imidazol-2-yl]ethanone | C14H17ClN2O3

1-[4-(4-Chlorophenyl)-1-hydroxy-2,5,5-trimethyl-3-oxido-2,5-dihydro-1H-imidazol-2-yl]ethanone

  • Molecular FormulaC14H17ClN2O3
  • Average mass296.749 Da
  • Monoisotopic mass296.092773 Da
  • ChemSpider ID2147223

More details:






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

1-[4-(4-Chlorophenyl)-1-hydroxy-2,5,5-trimethyl-3-oxido-2,5-dihydro-1H-imidazol-2-yl]ethanone [ACD/IUPAC Name]
1-[4-(4-Chlorophényl)-1-hydroxy-2,5,5-triméthyl-3-oxydo-2,5-dihydro-1H-imidazol-2-yl]éthanone [French] [ACD/IUPAC Name]
1-[4-(4-Chlorphenyl)-1-hydroxy-2,5,5-trimethyl-3-oxido-2,5-dihydro-1H-imidazol-2-yl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-[4-(4-chlorophenyl)-2,5-dihydro-1-hydroxy-2,5,5-trimethyl-3-oxido-1H-imidazol-2-yl]- [ACD/Index Name]
1-[(2S)-5-(4-chlorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone
1-[5-(4-chlorophenyl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethanone
423150-39-4 [RN]
AB00099078-01
AB00099078-03
AC1MFIR3
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 458.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 230.8±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 77.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.85
ACD/KOC (pH 5.5): 178.45
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 5.76
ACD/KOC (pH 7.4): 104.29
Polar Surface Area: 69 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 223.6±5.0 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) =  -1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-017  (Modified Grain method)
    Subcooled liquid VP: 6.88E-015 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):  1.049e+005
       log Kow used: -1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  361.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.304E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -17.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0623
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8878  (months      )
   Biowin4 (Primary Survey Model) :   2.9237  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1107
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7643
 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):  9.17E-013 Pa (6.88E-015 mm Hg)
  Log Koa (Koawin est  ): 16.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27E+006 
       Octanol/air (Koa) model:  8.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.6125 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9590
      Log Koc:  3.982 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.08 (estimated)

 Volatilization from Water:
    Henry LC:  6E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.684E+016  hours   (7.016E+014 days)
    Half-Life from Model Lake : 1.837E+017  hours   (7.654E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000169        3.74         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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