ChemSpider 2D Image | N~5~-(4-Methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-L-ornithine | C9H16N4O3

N5-(4-Methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-L-ornithine

  • Molecular FormulaC9H16N4O3
  • Average mass228.248 Da
  • Monoisotopic mass228.122238 Da
  • ChemSpider ID113261

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

149204-50-2 [RN]
L-Ornithine, N5-(4,5-dihydro-4-methyl-5-oxo-1H-imidazol-2-yl)- [ACD/Index Name]
N5-(4-Methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-L-ornithin [German] [ACD/IUPAC Name]
N5-(4-Methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-L-ornithine [ACD/IUPAC Name]
N5-(4-Méthyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-L-ornithine [French] [ACD/IUPAC Name]
(2S)-2-Amino-5-((4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)amino)pentanoic acid
(2S)-2-AMINO-5-[(4-METHYL-5-OXO-1,4-DIHYDROIMIDAZOL-2-YL)AMINO]PENTANOIC ACID
1356932-16-5 [RN]
L-Ornithine, N5-(4,5-dihydro-4-methyl-5-oxo-1H-imidazol-2-yl)-
N(δ)-(5-Methyl-4-oxo-2-imidazolin-2-yl)ornithine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TU 185 [DBID]
TU-185 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.648
Molar Refractivity: 54.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.06
ACD/LogD (pH 5.5): -4.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 117 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 61.7±7.0 dyne/cm
Molar Volume: 150.9±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) =  -2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-013  (Modified Grain method)
    Subcooled liquid VP: 1.26E-009 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):  2952
       log Kow used: -2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.101E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.76  (KowWin est)
  Log Kaw used:  -17.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0756
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0296  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1527  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4846
   Biowin6 (MITI Non-Linear Model):   0.2229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5043
 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):  1.68E-007 Pa (1.26E-009 mm Hg)
  Log Koa (Koawin est  ): 14.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.9 
       Octanol/air (Koa) model:  90.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.6355 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.78
      Log Koc:  1.554 

 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: -2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.692E+015  hours   (3.205E+014 days)
    Half-Life from Model Lake : 8.391E+016  hours   (3.496E+015 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       4.78e-009       2.11         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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