ChemSpider 2D Image | N-OMEGA-HYDROXY-L-ARGININE | C6H14N4O3

N-ω-HYDROXY-L-ARGININE

  • Molecular FormulaC6H14N4O3
  • Average mass190.200 Da
  • Monoisotopic mass190.106583 Da
  • ChemSpider ID110427

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

53054-07-2 [RN]
L-Ornithine, N5-[(Z)-(hydroxyamino)iminomethyl]- [ACD/Index Name]
N5-(N-Hydroxycarbamimidoyl)-L-ornithin [German] [ACD/IUPAC Name]
N5-(N-Hydroxycarbamimidoyl)-L-ornithine [ACD/IUPAC Name]
N5-(N-Hydroxycarbamimidoyl)-L-ornithine [French] [ACD/IUPAC Name]
N-ω-HYDROXY-L-ARGININE
(2S)-2-amino-5-(1-hydroxycarbamimidamido)pentanoic acid
(2S)-2-amino-5-[(Z)-N''-hydroxycarbamimidamido]pentanoic acid
(2S)-2-AMINO-5-{[AMINO(HYDROXYAMINO)METHYLIDENE]AMINO}PENTANOIC ACID
(2S)-2-azaniumyl-5-(N''-hydroxycarbamimidamido)pentanoate
More...

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

AIDS226290 [DBID]
AIDS-226290 [DBID]
Lopac-H-7278 [DBID]
NCGC00015515-01 [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: 461.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.3±6.0 kJ/mol
Flash Point: 232.7±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 42.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.08
ACD/LogD (pH 5.5): -5.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 68.6±7.0 dyne/cm
Molar Volume: 124.0±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) =  -4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-012  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  1e+006
       log Kow used: -4.05 (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 :   3.67E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.706E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.05  (KowWin est)
  Log Kaw used:  -18.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8835
   Biowin2 (Non-Linear Model)     :   0.8870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1679  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0022  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4583
   Biowin6 (MITI Non-Linear Model):   0.2836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1123
 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):  3.71E-007 Pa (2.78E-009 mm Hg)
  Log Koa (Koawin est  ): 14.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09 
       Octanol/air (Koa) model:  146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.1387 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.66
      Log Koc:  1.730 

 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: -4.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.2E+017  hours   (9.167E+015 days)
    Half-Life from Model Lake :   2.4E+018  hours   (1E+017 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       6.33e-011       2.04         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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