ChemSpider 2D Image | {5-Oxo-4-[(4-oxo-2,5-cyclohexadien-1-yl)methyl]-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl}methanaminium | C13H16N3O3

{5-Oxo-4-[(4-oxo-2,5-cyclohexadien-1-yl)methyl]-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl}methanaminium

  • Molecular FormulaC13H16N3O3
  • Average mass262.284 Da
  • Monoisotopic mass262.118622 Da
  • ChemSpider ID21239509
  • Charge - Charge


More details:






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

{5-Oxo-4-[(4-oxo-2,5-cyclohexadien-1-yl)methyl]-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl}methanaminium [ACD/IUPAC Name]
{5-Oxo-4-[(4-oxo-2,5-cyclohexadien-1-yl)methyl]-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl}methanaminium [German] [ACD/IUPAC Name]
{5-Oxo-4-[(4-oxo-2,5-cyclohexadién-1-yl)méthyl]-1-(2-oxoéthyl)-4,5-dihydro-1H-imidazol-2-yl}méthanaminium [French] [ACD/IUPAC Name]
1H-Imidazole-1-acetaldehyde, 2-(aminomethyl)-4,5-dihydro-5-oxo-4-[(4-oxo-2,5-cyclohexadien-1-yl)methyl]-, conjugate monoacid [ACD/Index Name]

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

Density:
Boiling Point: 442.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.2±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.51
ACD/LogD (pH 5.5): -3.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 94 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) =  -1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68E-009  (Modified Grain method)
    Subcooled liquid VP: 5.05E-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):  7934
       log Kow used: -1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4667e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.194E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.05  (KowWin est)
  Log Kaw used:  -15.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2786
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8939  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8218
   Biowin6 (MITI Non-Linear Model):   0.5756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0390
 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):  6.73E-005 Pa (5.05E-007 mm Hg)
  Log Koa (Koawin est  ): 14.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0446 
       Octanol/air (Koa) model:  33.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.617 
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.8880 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.272 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.699 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.09
      Log Koc:  1.858 

 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: -1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.952E+013  hours   (2.48E+012 days)
    Half-Life from Model Lake : 6.493E+014  hours   (2.705E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.17e-010       2.1          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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