ChemSpider 2D Image | 5-Amino-2-methyl-1-(2-phenylethyl)-1H-imidazole-4-carboxamide | C13H16N4O

5-Amino-2-methyl-1-(2-phenylethyl)-1H-imidazole-4-carboxamide

  • Molecular FormulaC13H16N4O
  • Average mass244.292 Da
  • Monoisotopic mass244.132416 Da
  • ChemSpider ID503881

More details:

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

1H-Imidazole-4-carboxamide, 5-amino-2-methyl-1-(2-phenylethyl)- [ACD/Index Name]
447449-49-2 [RN]
5-Amino-2-methyl-1-(2-phenylethyl)-1H-imidazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Amino-2-methyl-1-(2-phenylethyl)-1H-imidazole-4-carboxamide [ACD/IUPAC Name]
5-Amino-2-méthyl-1-(2-phényléthyl)-1H-imidazole-4-carboxamide [French] [ACD/IUPAC Name]
5-amino-2-methyl-1-(2-phenylethyl)-1{H}-imidazole-4-carboxamide
5-amino-2-methyl-1-(2-phenylethyl)imidazole-4-carboxamide
5-Amino-2-methyl-1-phenethyl-1H-imidazole-4-carboxylic acid amide
MFCD02934873

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

ZERO/005428 [DBID]
ZINC04343024 [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: 513.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 264.0±27.3 °C
Index of Refraction: 1.643
Molar Refractivity: 68.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 40.45
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.54
ACD/KOC (pH 7.4): 67.59
Polar Surface Area: 87 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 190.4±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-010  (Modified Grain method)
    Subcooled liquid VP: 3.4E-008 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):  705.8
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7971.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.640E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -13.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8451
   Biowin2 (Non-Linear Model)     :   0.9636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3425  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0306
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7361
 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):  4.53E-006 Pa (3.4E-008 mm Hg)
  Log Koa (Koawin est  ): 15.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2787 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.9
      Log Koc:  2.250 

 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 = 0.704 (BCF = 5.054)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.631E+011  hours   (2.763E+010 days)
    Half-Life from Model Lake : 7.234E+012  hours   (3.014E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       5.27e-007       5.67         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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