ChemSpider 2D Image | Homo-L-arginine | C7H16N4O2

Homo-L-arginine

  • Molecular FormulaC7H16N4O2
  • Average mass188.227 Da
  • Monoisotopic mass188.127319 Da
  • ChemSpider ID8732
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Homo-L-arginine
156-86-5 [RN]
Homoarginine
L-Homoarginine
L-Lysine, N6-(aminoiminomethyl)- [ACD/Index Name]
L-Lysine, N6- (aminoiminomethyl)-
N6-Carbamimidoyl-L-lysin [German] [ACD/IUPAC Name]
N6-Carbamimidoyl-L-lysine [ACD/IUPAC Name]
N6-Carbamimidoyl-L-lysine [French] [ACD/IUPAC Name]
N6-(Aminoiminomethyl)-L-lysine
More...

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

JF751CK38I [DBID]
C01924 [DBID]
NSC 27429 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 376.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 68.5±6.0 kJ/mol
Flash Point: 181.4±30.7 °C
Index of Refraction: 1.587
Molar Refractivity: 45.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.86
ACD/LogD (pH 5.5): -5.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 61.2±7.0 dyne/cm
Molar Volume: 134.9±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) =  -3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-009  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  3.639e+005
       log Kow used: -3.43 (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 :   2.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.801E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.43  (KowWin est)
  Log Kaw used:  -16.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8845
   Biowin2 (Non-Linear Model)     :   0.8898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1722  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0050  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5136
   Biowin6 (MITI Non-Linear Model):   0.3917
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1383
 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):  0.000204 Pa (1.53E-006 mm Hg)
  Log Koa (Koawin est  ): 12.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.347 
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5517 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.22
      Log Koc:  1.709 

 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: -3.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.306E+014  hours   (1.377E+013 days)
    Half-Life from Model Lake : 3.606E+015  hours   (1.503E+014 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       1.31e-010       3            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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