ChemSpider 2D Image | 1,3-Dihydro-4,5-diphenyl-2H-imidazol-2-one | C15H12N2O

1,3-Dihydro-4,5-diphenyl-2H-imidazol-2-one

  • Molecular FormulaC15H12N2O
  • Average mass236.269 Da
  • Monoisotopic mass236.094955 Da
  • ChemSpider ID201790

More details:






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

1,3-Dihydro-4,5-diphenyl-2H-imidazol-2-one
2H-Imidazol-2-one, 1,3-dihydro-4,5-diphenyl- [ACD/Index Name]
4,5-Diphenyl-1,3-dihydro-2H-imidazol-2-on [German] [ACD/IUPAC Name]
4,5-Diphenyl-1,3-dihydro-2H-imidazol-2-one [ACD/IUPAC Name]
4,5-Diphényl-1,3-dihydro-2H-imidazol-2-one [French] [ACD/IUPAC Name]
642-36-4 [RN]
[642-36-4]
4,5-di(phenyl)-1,3-dihydroimidazol-2-one
4,5-diphenyl-1,3-dihydro-2himidazol-2-one
4,5-diphenyl-1,3-dihydroimidazol-2-one
More...

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

MFCD00022393 [DBID]
632597_ALDRICH [DBID]
AIDS019713 [DBID]
AIDS-019713 [DBID]
ChemDiv2_000235 [DBID]
EU-0066824 [DBID]
MLS000084669 [DBID]
NSC28032 [DBID]
SMR000019017 [DBID]
ZINC03681364 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 258.05
ACD/KOC (pH 5.5): 1853.09
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 257.98
ACD/KOC (pH 7.4): 1852.61
Polar Surface Area: 41 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 194.9±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-007  (Modified Grain method)
    Subcooled liquid VP: 3.47E-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):  177.2
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.088E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -9.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8912
   Biowin2 (Non-Linear Model)     :   0.9627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0914
   Biowin6 (MITI Non-Linear Model):   0.0434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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):  0.000463 Pa (3.47E-006 mm Hg)
  Log Koa (Koawin est  ): 12.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00648 
       Octanol/air (Koa) model:  0.532 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.19 
       Mackay model           :  0.342 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2663 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.835 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.429E+004
      Log Koc:  4.155 

 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 = 1.284 (BCF = 19.25)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.098E+008  hours   (8.741E+006 days)
    Half-Life from Model Lake : 2.289E+009  hours   (9.536E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       4.53e-005       0.915        1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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