ChemSpider 2D Image | 4-Methyl-2-phenyl-1H-imidazole-5-carboxylic acid | C11H10N2O2

4-Methyl-2-phenyl-1H-imidazole-5-carboxylic acid

  • Molecular FormulaC11H10N2O2
  • Average mass202.209 Da
  • Monoisotopic mass202.074234 Da
  • ChemSpider ID107187

More details:

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

1H-Imidazole-4-carboxylic acid, 5-methyl-2-phenyl- [ACD/Index Name]
249-261-4 [EINECS]
28824-94-4 [RN]
4-Methyl-2-phenyl-1H-imidazol-5-carbonsäure [German] [ACD/IUPAC Name]
4-Methyl-2-phenyl-1H-imidazole-5-carboxylic acid [ACD/IUPAC Name]
Acide 4-méthyl-2-phényl-1H-imidazole-5-carboxylique [French] [ACD/IUPAC Name]
1H-IMIDAZOLE-5-CARBOXYLICACID, 4-METHYL-2-PHENYL-
29700-20-7 [RN]
4FF
5-methyl-2-phenyl-1(3)H-imidazole-4-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08276055 [DBID]
MFCD09055144 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 489.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 249.7±23.2 °C
    Index of Refraction: 1.629
    Molar Refractivity: 55.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.89
    ACD/LogD (pH 7.4): -0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 66 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 155.1±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-009  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  509.4
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  319.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.928E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -9.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0109
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7873  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5701
   Biowin6 (MITI Non-Linear Model):   0.5102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4709
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.92E-005 Pa (3.69E-007 mm Hg)
  Log Koa (Koawin est  ): 11.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.061 
       Octanol/air (Koa) model:  0.167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.688 
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0433 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.19
      Log Koc:  1.726 

 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: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.301E+008  hours   (5.42E+006 days)
    Half-Life from Model Lake : 1.419E+009  hours   (5.913E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.000477        6.41         1000       
   Water     20.4            360          1000       
   Soil      79.5            720          1000       
   Sediment  0.0978          3.24e+003    0          
     Persistence Time: 734 hr

    Click to predict properties on the Chemicalize site


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