ChemSpider 2D Image | (4R)-4-{Hydroxy[N~5~-(N-nitrocarbamimidoyl)-L-ornithyl]amino}-L-prolinamide | C11H22N8O5

(4R)-4-{Hydroxy[N5-(N-nitrocarbamimidoyl)-L-ornithyl]amino}-L-prolinamide

  • Molecular FormulaC11H22N8O5
  • Average mass346.343 Da
  • Monoisotopic mass346.171326 Da
  • ChemSpider ID17218341
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(4R)-4-(hydroxy{N5-[imino(nitroamino)methyl]-L-ornithyl}amino)-L-prolinamide
(4R)-4-{Hydroxy[N5-(N-nitrocarbamimidoyl)-L-ornithyl]amino}-L-prolinamid [German] [ACD/IUPAC Name]
(4R)-4-{Hydroxy[N5-(N-nitrocarbamimidoyl)-L-ornithyl]amino}-L-prolinamide [ACD/IUPAC Name]
(4R)-4-{Hydroxy[N5-(N-nitrocarbamimidoyl)-L-ornithyl]amino}-L-prolinamide [French] [ACD/IUPAC Name]
2-Pyrrolidinecarboxamide, 4-[[(2S)-2-amino-5-[[imino(nitroamino)methyl]amino]-1-oxopentyl]hydroxyamino]-, (2S,4R)- [ACD/Index Name]
4-N-(Nω-nitro-L-argininyl)-trans-4-hydroxyamino-L-proline amide
N ω-Nitro-L-Arginine-Containing Dipeptide, 5

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 651.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.9±6.0 kJ/mol
Flash Point: 347.7±34.3 °C
Index of Refraction: 1.736
Molar Refractivity: 77.8±0.5 cm3
#H bond acceptors: 13
#H bond donors: 9
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -3.95
ACD/LogD (pH 5.5): -6.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 215 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 93.1±7.0 dyne/cm
Molar Volume: 193.7±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) =  -4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-016  (Modified Grain method)
    Subcooled liquid VP: 5.25E-014 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: -4.63 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.469E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.63  (KowWin est)
  Log Kaw used:  -26.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1005
   Biowin2 (Non-Linear Model)     :   0.9526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4285  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0369
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3738
 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):  7E-012 Pa (5.25E-014 mm Hg)
  Log Koa (Koawin est  ): 22.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E+005 
       Octanol/air (Koa) model:  5.27E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.7448 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3881
      Log Koc:  3.589 

 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: -4.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.081E+025  hours   (1.7E+024 days)
    Half-Life from Model Lake : 4.452E+026  hours   (1.855E+025 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       1.16e-014       1.48         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site






Advertisement