ChemSpider 2D Image | H-Arg(NO2)-OH | C6H13N5O4

H-Arg(NO2)-OH

  • Molecular FormulaC6H13N5O4
  • Average mass219.199 Da
  • Monoisotopic mass219.096756 Da
  • ChemSpider ID119178

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(E)-N5-[Amino(nitroamino)methylen]-D-ornithin [German] [ACD/IUPAC Name]
(E)-N5-[Amino(nitroamino)methylene]-D-ornithine [ACD/IUPAC Name]
(E)-N5-[Amino(nitroamino)méthylène]-D-ornithine [French] [ACD/IUPAC Name]
66036-77-9 [RN]
D-Ornithine, N5-[amino(nitroamino)methylene]-, (E)- [ACD/Index Name]
H-Arg(NO2)-OH
N'-Nitro-D-arginine
(2R)-2-AMINO-5-(N`-NITROCARBAMIMIDAMIDO)PENTANOIC ACID
(2R)-2-amino-5-(N''-nitrocarbamimidamido)pentanoic acid
(2R)-2-amino-5-(N'-nitrocarbamimidamido)pentanoic acid
More...

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

Lopac-N-5501 [DBID]
NCGC00015742-01 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 462.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±6.0 kJ/mol
    Flash Point: 233.5±31.5 °C
    Index of Refraction: 1.638
    Molar Refractivity: 47.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 6
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: -0.79
    ACD/LogD (pH 5.5): -3.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 160 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 81.1±7.0 dyne/cm
    Molar Volume: 132.2±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) =  -4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-010  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  7.927e+005
       log Kow used: -4.01 (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 :   3.52E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.113E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.01  (KowWin est)
  Log Kaw used:  -16.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8697
   Biowin2 (Non-Linear Model)     :   0.8388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1038  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3720
   Biowin6 (MITI Non-Linear Model):   0.1463
 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):  2.77E-005 Pa (2.08E-007 mm Hg)
  Log Koa (Koawin est  ): 12.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  1.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.796 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.1387 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.73
      Log Koc:  1.553 

 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: -4.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.463E+015  hours   (1.026E+014 days)
    Half-Life from Model Lake : 2.686E+016  hours   (1.119E+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       8.95e-011       4.07         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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