ChemSpider 2D Image | Imidazole-4-acetate | C5H6N2O2

Imidazole-4-acetate

  • Molecular FormulaC5H6N2O2
  • Average mass126.113 Da
  • Monoisotopic mass126.042931 Da
  • ChemSpider ID86856

More details:






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

(1H-Imidazol-4-yl)-acetic acid
1H-Imidazol-4-ylacetic acid [ACD/IUPAC Name]
1H-Imidazol-4-ylessigsäure [German] [ACD/IUPAC Name]
1H-Imidazole-4-acetic acid [ACD/Index Name]
2888-19-9 [RN]
Acide 1H-imidazol-4-ylacétique [French] [ACD/IUPAC Name]
imidazol-4-ylacetic acid
imidazol-5-ylacetic acid
Imidazole-4-acetate
Imidazole-4-acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IGZ30Z24EJ [DBID]
C02835 [DBID]
CHEBI:16974 [DBID]
DivK1c_006768 [DBID]
KBio1_001712 [DBID]
KBio2_002399 [DBID]
KBio2_004967 [DBID]
KBio2_007535 [DBID]
KBioSS_002404 [DBID]
Lopac-I-0375 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 447.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 224.3±21.8 °C
Index of Refraction: 1.591
Molar Refractivity: 29.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.87
ACD/LogD (pH 5.5): -2.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 74.1±3.0 dyne/cm
Molar Volume: 88.4±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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.75E-006  (Modified Grain method)
    Subcooled liquid VP: 9.1E-005 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):  6.394e+005
       log Kow used: -0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8401e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.530E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -8.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8149
   Biowin2 (Non-Linear Model)     :   0.9197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2102  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9828  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4788
   Biowin6 (MITI Non-Linear Model):   0.5337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7102
 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):  0.0121 Pa (9.1E-005 mm Hg)
  Log Koa (Koawin est  ): 8.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000247 
       Octanol/air (Koa) model:  6.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00885 
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.0048 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9326 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.539
      Log Koc:  0.187 

 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: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.135E+007  hours   (8.895E+005 days)
    Half-Life from Model Lake : 2.329E+008  hours   (9.704E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000731        4.21         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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