ChemSpider 2D Image | (E)-N~5~-(Amino{[(1S)-1-carboxy-2-nitroethyl]amino}methylene)-L-ornithine | C9H17N5O6

(E)-N5-(Amino{[(1S)-1-carboxy-2-nitroethyl]amino}methylene)-L-ornithine

  • Molecular FormulaC9H17N5O6
  • Average mass291.261 Da
  • Monoisotopic mass291.117889 Da
  • ChemSpider ID111090

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(E)-N5-(Amino{[(1S)-1-carboxy-2-nitroethyl]amino}methylen)-L-ornithin [German] [ACD/IUPAC Name]
(E)-N5-(Amino{[(1S)-1-carboxy-2-nitroethyl]amino}methylene)-L-ornithine [ACD/IUPAC Name]
(E)-N5-(Amino{[(1S)-1-carboxy-2-nitroéthyl]amino}méthylène)-L-ornithine [French] [ACD/IUPAC Name]
L-Ornithine, N5-[amino[[(1S)-1-carboxy-2-nitroethyl]amino]methylene]-, (E)- [ACD/Index Name]
92117-83-4 [RN]
L-Ornithine, N5-(((1-carboxy-2-nitroethyl)amino)iminomethyl)-, (S)-
N(3)-(1-Carboxy-2-nitroethyl)arginine
Nitro-argininosuccinate

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

Density: 1.7±0.1 g/cm3
Boiling Point: 582.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 95.1±6.0 kJ/mol
Flash Point: 305.8±32.9 °C
Index of Refraction: 1.639
Molar Refractivity: 63.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.14
ACD/LogD (pH 5.5): -3.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 197 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 80.2±7.0 dyne/cm
Molar Volume: 175.1±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) =  -5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-012  (Modified Grain method)
    Subcooled liquid VP: 8.27E-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: -5.24 (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 :   4.53E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.020E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.24  (KowWin est)
  Log Kaw used:  -22.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9081
   Biowin2 (Non-Linear Model)     :   0.7805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3092  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2419  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3376
   Biowin6 (MITI Non-Linear Model):   0.0847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1592
 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):  1.1E-006 Pa (8.27E-009 mm Hg)
  Log Koa (Koawin est  ): 17.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72 
       Octanol/air (Koa) model:  7.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.6831 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.954 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  450.9
      Log Koc:  2.654 

 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: -5.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.206E+021  hours   (9.191E+019 days)
    Half-Life from Model Lake : 2.406E+022  hours   (1.003E+021 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       4.16e-015       3.91         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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