ChemSpider 2D Image | (2S)-5-{[(Allylamino)(ammonio)methylene]amino}-2-ammoniopentanoate | C9H19N4O2

(2S)-5-{[(Allylamino)(ammonio)methylene]amino}-2-ammoniopentanoate

  • Molecular FormulaC9H19N4O2
  • Average mass215.272 Da
  • Monoisotopic mass215.150253 Da
  • ChemSpider ID4450018

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-5-{[(Allylamino)(ammonio)methylen]amino}-2-ammoniopentanoat [German] [ACD/IUPAC Name]
(2S)-5-{[(Allylamino)(ammonio)methylene]amino}-2-ammoniopentanoate [ACD/IUPAC Name]
(2S)-5-{[(Allylamino)(ammonio)méthylène]amino}-2-ammoniopentanoate [French] [ACD/IUPAC Name]
L-Ornithine, N5-[imino(2-propen-1-ylamino)methyl]-, inner salt, conjugate acid [ACD/Index Name]
(2S)-5-{[(allylamino)(iminio)methyl]amino}-2-ammoniopentanoate
(E)-[amino({[(4S)-4-amino-4-carboxybutyl]amino})methylidene](prop-2-en-1-yl)azanium
5-N-ALLYL-ARGININE
ARV

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

Density:
Boiling Point: 367.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.5±6.0 kJ/mol
Flash Point: 176.2±30.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.45
ACD/LogD (pH 5.5): -3.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 117 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-014  (Modified Grain method)
    Subcooled liquid VP: 1.25E-010 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: -7.11 (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 :   3.34E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.671E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.11  (KowWin est)
  Log Kaw used:  -22.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8716
   Biowin2 (Non-Linear Model)     :   0.8462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1125  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9660  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4424
   Biowin6 (MITI Non-Linear Model):   0.2931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4800
 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):  1.67E-008 Pa (1.25E-010 mm Hg)
  Log Koa (Koawin est  ): 15.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  180 
       Octanol/air (Koa) model:  1.4E+003 
   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 = 170.6601 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  137.1
      Log Koc:  2.137 

 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: -7.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.572E+021  hours   (1.072E+020 days)
    Half-Life from Model Lake : 2.806E+022  hours   (1.169E+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       1.44e-013       1.41         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


Advertisement