ChemSpider 2D Image | 4-[4-(1H-Imidazol-1-yl)phenyl]-3-methyl-1,5-dihydro-2H-pyrrol-2-one | C14H13N3O

4-[4-(1H-Imidazol-1-yl)phenyl]-3-methyl-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC14H13N3O
  • Average mass239.273 Da
  • Monoisotopic mass239.105865 Da
  • ChemSpider ID169261

More details:






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

2H-Pyrrol-2-one, 1,5-dihydro-4-[4-(1H-imidazol-1-yl)phenyl]-3-methyl- [ACD/Index Name]
4-[4-(1H-Imidazol-1-yl)phenyl]-3-methyl-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-[4-(1H-Imidazol-1-yl)phenyl]-3-methyl-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-[4-(1H-Imidazol-1-yl)phényl]-3-méthyl-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1,5-DH-Ipmpo
1,5-dihydro-4-(4-(1H-imidazol-1-yl)phenyl)-3-methyl-2H-pyrrol-2-one
115621-49-3 [RN]
13312-78-2 [RN]
4-(4-Imidazol-1-yl-phenyl)-3-methyl-1,5-dihydro-pyrrol-2-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL266145/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 505.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.7±30.1 °C
Index of Refraction: 1.664
Molar Refractivity: 70.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 2.56
ACD/KOC (pH 5.5): 55.14
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.34
ACD/KOC (pH 7.4): 115.06
Polar Surface Area: 47 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 189.1±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-010  (Modified Grain method)
    Subcooled liquid VP: 7.05E-008 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):  1147
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5780.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.407E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -13.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8438
   Biowin2 (Non-Linear Model)     :   0.9091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2046
   Biowin6 (MITI Non-Linear Model):   0.0832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5994
 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):  9.4E-006 Pa (7.05E-008 mm Hg)
  Log Koa (Koawin est  ): 14.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.7715 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.496 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2386
      Log Koc:  3.378 

 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 = 0.538 (BCF = 3.455)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.547E+011  hours   (3.145E+010 days)
    Half-Life from Model Lake : 8.233E+012  hours   (3.431E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.39e-007       0.281        1000       
   Water     30.7            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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