ChemSpider 2D Image | (2S)-2-Amino-5-carbamimidamidopentanoate | C6H13N4O2

(2S)-2-Amino-5-carbamimidamidopentanoate

  • Molecular FormulaC6H13N4O2
  • Average mass173.194 Da
  • Monoisotopic mass173.104401 Da
  • ChemSpider ID4574288
  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Amino-5-carbamimidamidopentanoat [German] [ACD/IUPAC Name]
(2S)-2-Amino-5-carbamimidamidopentanoate [ACD/IUPAC Name]
(2S)-2-Amino-5-carbamimidamidopentanoate [French] [ACD/IUPAC Name]
(S)-2-Amino-5-[(aminoiminomethyl)amino]pentanoate
L-Arginine, ion(1-) [ACD/Index Name]
(2S)-2-amino-5-(carbamimidamido)pentanoate
(2S)-2-amino-5-guanidinopentanoate
(S)-2-Amino-5-guanidino-pentanoic acid anion
L-argininate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:32681 [DBID]

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

Density:
Boiling Point: 367.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.4±6.0 kJ/mol
Flash Point: 176.1±30.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -1.79
ACD/LogD (pH 5.5): -5.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 128 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) =  -3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-009  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  1e+006
       log Kow used: -3.92 (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 :   1.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.670E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.92  (KowWin est)
  Log Kaw used:  -16.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8911
   Biowin2 (Non-Linear Model)     :   0.9079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2032  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0253  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5059
   Biowin6 (MITI Non-Linear Model):   0.3859
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1123
 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):  0.000395 Pa (2.96E-006 mm Hg)
  Log Koa (Koawin est  ): 12.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0076 
       Octanol/air (Koa) model:  0.394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.215 
       Mackay model           :  0.378 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.1387 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.77
      Log Koc:  1.444 

 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: -3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.223E+014  hours   (1.759E+013 days)
    Half-Life from Model Lake : 4.607E+015  hours   (1.919E+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       7.16e-011       3.05         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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