ChemSpider 2D Image | 1,4-Dimethyl-5-phenyl-1,3-dihydro-2H-imidazol-2-one | C11H12N2O

1,4-Dimethyl-5-phenyl-1,3-dihydro-2H-imidazol-2-one

  • Molecular FormulaC11H12N2O
  • Average mass188.226 Da
  • Monoisotopic mass188.094955 Da
  • ChemSpider ID28783

More details:






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

1,4-Dimethyl-5-phenyl-1,3-dihydro-2H-imidazol-2-on [German] [ACD/IUPAC Name]
1,4-Dimethyl-5-phenyl-1,3-dihydro-2H-imidazol-2-one [ACD/IUPAC Name]
1,4-Diméthyl-5-phényl-1,3-dihydro-2H-imidazol-2-one [French] [ACD/IUPAC Name]
2H-Imidazol-2-one, 1,3-dihydro-1,4-dimethyl-5-phenyl- [ACD/Index Name]
1,3-Dihydro-1,4-dimethyl-5-phenyl-2H-imidazol-2-one
1,4-dimethyl-5-phenyl-1H-imidazol-2(3H)-one
1,4-dimethyl-5-phenyl-2-imidazolinone
1,4-DIMETHYL-5-PHENYL-2-IMIDAZOLONE
22199-48-0 [RN]

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

Gpa 1851 [DBID]
Gpa-1851 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.569
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.20
ACD/KOC (pH 5.5): 299.21
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.20
ACD/KOC (pH 7.4): 299.20
Polar Surface Area: 32 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 165.8±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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000109 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):  2282
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2696.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -7.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7860
   Biowin2 (Non-Linear Model)     :   0.8943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8052  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1941
   Biowin6 (MITI Non-Linear Model):   0.0937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4180
 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):  0.0145 Pa (0.000109 mm Hg)
  Log Koa (Koawin est  ): 9.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.000676 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0074 
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.0513 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1268 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.909 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  776.8
      Log Koc:  2.890 

 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 = 0.510 (BCF = 3.237)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.434E+006  hours   (1.014E+005 days)
    Half-Life from Model Lake : 2.655E+007  hours   (1.106E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00663         1.5          1000       
   Water     28.5            360          1000       
   Soil      71.4            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 644 hr




                    

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