ChemSpider 2D Image | (2E)-3-(2-Methyl-1H-imidazol-5-yl)acrylate | C7H7N2O2

(2E)-3-(2-Methyl-1H-imidazol-5-yl)acrylate

  • Molecular FormulaC7H7N2O2
  • Average mass151.143 Da
  • Monoisotopic mass151.051300 Da
  • ChemSpider ID4944235
  • Charge - Charge

    Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(2-Methyl-1H-imidazol-5-yl)acrylat [German] [ACD/IUPAC Name]
(2E)-3-(2-Methyl-1H-imidazol-5-yl)acrylate [ACD/IUPAC Name]
(2E)-3-(2-Méthyl-1H-imidazol-5-yl)acrylate [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(2-methyl-1H-imidazol-5-yl)-, ion(1-), (2E)- [ACD/Index Name]
2-Methylurocanate
2-Methylurocanic acid
88874-23-1 [RN]

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

Density:
Boiling Point: 460.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 232.0±21.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.18
ACD/LogD (pH 5.5): -2.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 69 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-006  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  4.806e+004
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.707E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -9.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8025
   Biowin2 (Non-Linear Model)     :   0.8878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1527  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9453  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5027
   Biowin6 (MITI Non-Linear Model):   0.4383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4086
 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):  0.00277 Pa (2.08E-005 mm Hg)
  Log Koa (Koawin est  ): 10.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00108 
       Octanol/air (Koa) model:  0.00289 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0376 
       Mackay model           :  0.0796 
       Octanol/air (Koa) model:  0.188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8859 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  64.5459 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.074 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.989 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.258E+007  hours   (3.024E+006 days)
    Half-Life from Model Lake : 7.918E+008  hours   (3.299E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000239        3.58         1000       
   Water     36.7            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 595 hr




                    

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