ChemSpider 2D Image | L-monomethylarginine | C7H16N4O2

L-monomethylarginine

  • Molecular FormulaC7H16N4O2
  • Average mass188.227 Da
  • Monoisotopic mass188.127319 Da
  • ChemSpider ID65842

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2480-28-6 [RN]
L-monomethylarginine
L-Ornithine, N5-(diaminomethylene)-N2-methyl- [ACD/Index Name]
N5-(Diaminomethylen)-N2-methyl-L-ornithin [German] [ACD/IUPAC Name]
N5-(Diaminomethylene)-N2-methyl-L-ornithine [ACD/IUPAC Name]
N5-(Diaminométhylène)-N2-méthyl-L-ornithine [French] [ACD/IUPAC Name]
N2-Methyl-L-arginine
(2S)-5-[(DIAMINOMETHYLIDENE)AMINO]-2-(METHYLAMINO)PENTANOIC ACID
(S)-5-((diaminomethylene)amino)-2-(methylamino)pentanoic acid
(S)-5-Guanidino-2-(methylamino)pentanoic acid
More...

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

88RBJ4ZE9R [DBID]
AIDS030898 [DBID]
AIDS-030898 [DBID]
CCRIS 4693 [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Ion Pumps/Transporters Tocris Bioscience 3513
      Lysosomal system c L-arginine uptake inhibitor Tocris Bioscience 3513
      Other Ion Pumps/Transporters Tocris Bioscience 3513
      Selective L-arginine uptake inhibitor (Ki = 500 ?M). Inhibits uptake of arginine by the lysosomal system c in human fibroblast in vitro. Tocris Bioscience 3513
      Selective L-arginine uptake inhibitor (Ki = 500 muM). Inhibits uptake of arginine by the lysosomal system c in human fibroblast in vitro. Tocris Bioscience 3513
      Transporters Tocris Bioscience 3513

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

Density: 1.3±0.1 g/cm3
Boiling Point: 401.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.6±6.0 kJ/mol
Flash Point: 196.7±31.5 °C
Index of Refraction: 1.565
Molar Refractivity: 46.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -4.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 114 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 141.9±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) =  -3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-009  (Modified Grain method)
    Subcooled liquid VP: 2.56E-006 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):  3.824e+005
       log Kow used: -3.46 (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 :   4.03E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.619E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.46  (KowWin est)
  Log Kaw used:  -15.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8845
   Biowin2 (Non-Linear Model)     :   0.8898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1722  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0050  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4646
   Biowin6 (MITI Non-Linear Model):   0.2994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0327
 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):  0.000341 Pa (2.56E-006 mm Hg)
  Log Koa (Koawin est  ): 12.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.241 
       Mackay model           :  0.413 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.4035 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.327 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.31
      Log Koc:  1.605 

 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: -3.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.993E+014  hours   (8.305E+012 days)
    Half-Life from Model Lake : 2.174E+015  hours   (9.06E+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       1.67e-010       2.01         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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