ChemSpider 2D Image | N~5~-[(1e)-Pentanimidoyl]-L-Ornithine | C10H21N3O2

N5-[(1e)-Pentanimidoyl]-L-Ornithine

  • Molecular FormulaC10H21N3O2
  • Average mass215.293 Da
  • Monoisotopic mass215.163376 Da
  • ChemSpider ID8596265

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(E)-N5-(1-Aminopentyliden)-L-ornithin [German] [ACD/IUPAC Name]
(E)-N5-(1-Aminopentylidene)-L-ornithine [ACD/IUPAC Name]
(E)-N5-(1-Aminopentylidène)-L-ornithine [French] [ACD/IUPAC Name]
L-Ornithine, N5-(1-aminopentylidene)-, (E)- [ACD/Index Name]
N5-[(1e)-Pentanimidoyl]-L-Ornithine
788820-92-8 [RN]
LN6
nNOS and DDAH inhibitor, 14

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

Density: 1.2±0.1 g/cm3
Boiling Point: 391.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 70.4±6.0 kJ/mol
Flash Point: 190.5±30.7 °C
Index of Refraction: 1.527
Molar Refractivity: 57.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.82
ACD/LogD (pH 5.5): -3.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 44.2±7.0 dyne/cm
Molar Volume: 185.6±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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  808.8
       log Kow used: -0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5283.4 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 :   5.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.378E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -11.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9800
   Biowin2 (Non-Linear Model)     :   0.9720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4108  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2350  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5323
   Biowin6 (MITI Non-Linear Model):   0.4151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7929
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000163 Pa (1.22E-006 mm Hg)
  Log Koa (Koawin est  ): 11.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  0.0351 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.4 
       Mackay model           :  0.596 
       Octanol/air (Koa) model:  0.737 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2809 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.498 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  243
      Log Koc:  2.386 

 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: -0.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.551E+010  hours   (6.461E+008 days)
    Half-Life from Model Lake : 1.692E+011  hours   (7.049E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.04e-006       3.82         1000       
   Water     34.3            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr

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