ChemSpider 2D Image | (E)-N~5~-[Amino(hydrazino)methylene]-L-ornithine | C6H15N5O2

(E)-N5-[Amino(hydrazino)methylene]-L-ornithine

  • Molecular FormulaC6H15N5O2
  • Average mass189.216 Da
  • Monoisotopic mass189.122574 Da
  • ChemSpider ID110777
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(E)-N5-[Amino(hydrazino)methylen]-L-ornithin [German] [ACD/IUPAC Name]
(E)-N5-[Amino(hydrazino)methylene]-L-ornithine [ACD/IUPAC Name]
(E)-N5-[Amino(hydrazino)méthylène]-L-ornithine [French] [ACD/IUPAC Name]
L-Ornithine, N5-(aminohydrazinylmethylene)-, (E)- [ACD/Index Name]
(2S)-2-AMINO-5-{[AMINO(HYDRAZINYL)METHYLIDENE]AMINO}PENTANOIC ACID
57444-72-1 [RN]
L-Ornithine, N5-(hydrazinoiminomethyl)-
N(G)-Aminoarginine
NG-Amino-L-arginine
ω-Aminoarginine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 424.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±6.0 kJ/mol
Flash Point: 210.2±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 43.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.47
ACD/LogD (pH 5.5): -5.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 140 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 70.9±7.0 dyne/cm
Molar Volume: 123.5±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) =  -4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-010  (Modified Grain method)
    Subcooled liquid VP: 8.65E-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):  1e+006
       log Kow used: -4.29 (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
       Hydrazines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.935E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.29  (KowWin est)
  Log Kaw used:  -18.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8840
   Biowin2 (Non-Linear Model)     :   0.8884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1701  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0036  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0883
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  0.000115 Pa (8.65E-007 mm Hg)
  Log Koa (Koawin est  ): 14.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.026 
       Octanol/air (Koa) model:  40.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.484 
       Mackay model           :  0.675 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.1387 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.58 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.66
      Log Koc:  1.730 

 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: -4.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+017  hours   (4.381E+015 days)
    Half-Life from Model Lake : 1.147E+018  hours   (4.779E+016 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       5.96e-013       2.04         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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