ChemSpider 2D Image | 3-(2-Phenyl-imidazol-1-yl)propionic acid | C12H12N2O2

3-(2-Phenyl-imidazol-1-yl)propionic acid

  • Molecular FormulaC12H12N2O2
  • Average mass216.236 Da
  • Monoisotopic mass216.089874 Da
  • ChemSpider ID559442

More details:

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

1H-Imidazole-1-propanoic acid, 2-phenyl- [ACD/Index Name]
3-(2-Phenyl-1H-imidazol-1-yl)propanoic acid [ACD/IUPAC Name]
3-(2-Phenyl-1H-imidazol-1-yl)propansäure [German] [ACD/IUPAC Name]
3-(2-Phenyl-imidazol-1-yl)propionic acid
3-(2-Phenyl-imidazol-1-yl)-propionic acid
53660-14-3 [RN]
Acide 3-(2-phényl-1H-imidazol-1-yl)propanoïque [French] [ACD/IUPAC Name]
[53660-14-3] [RN]
1H-Imidazole-1-propanoicacid, 2-phenyl-
3-(2-Phenyl-1H-imidazol-1-yl)propanoicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03043651 [DBID]
BAS 03182934 [DBID]
EU-0011931 [DBID]
MLS000071948 [DBID]
SMR000012026 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 449.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 225.9±29.3 °C
    Index of Refraction: 1.603
    Molar Refractivity: 61.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.31
    ACD/LogD (pH 5.5): -0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.25
    ACD/LogD (pH 7.4): -1.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 55 Å2
    Polarizability: 24.4±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 178.8±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-008  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  1397
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2055.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -8.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8454
   Biowin2 (Non-Linear Model)     :   0.9153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1079  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9262  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4063
   Biowin6 (MITI Non-Linear Model):   0.2927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6250
 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):  0.000239 Pa (1.79E-006 mm Hg)
  Log Koa (Koawin est  ): 10.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  0.013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.312 
       Mackay model           :  0.501 
       Octanol/air (Koa) model:  0.51 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4585 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.4
      Log Koc:  2.039 

 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: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.418E+007  hours   (5.91E+005 days)
    Half-Life from Model Lake : 1.547E+008  hours   (6.447E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.0018          3.75         1000       
   Water     21.6            360          1000       
   Soil      78.3            720          1000       
   Sediment  0.0875          3.24e+003    0          
     Persistence Time: 720 hr

    Click to predict properties on the Chemicalize site


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