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ChemSpider 2D Image | N-Amidino-L-aspartic acid | C5H9N3O4

N-Amidino-L-aspartic acid

  • Molecular FormulaC5H9N3O4
  • Average mass175.143 Da
  • Monoisotopic mass175.059311 Da
  • ChemSpider ID388951
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Acide N-carbamimidoyl-L-aspartique [French] [ACD/IUPAC Name]
L-Aspartic acid, N-(aminoiminomethyl)- [ACD/Index Name]
N-Amidino-L-aspartic acid
N-Carbamimidoyl-L-asparaginsäure [German] [ACD/IUPAC Name]
N-Carbamimidoyl-L-aspartic acid [ACD/IUPAC Name]
Guanidinosuccinate
(2S)-2-(diaminomethylideneamino)butanedioic acid
(2S)-2-carbamimidamidobutanedioic acid
(S)-2-Guanidinosuccinic acid
[6133-30-8]
More...

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

C03139 [DBID]
CHEBI:17072 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 344.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.7±6.0 kJ/mol
Flash Point: 162.1±30.7 °C
Index of Refraction: 1.633
Molar Refractivity: 35.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -1.50
ACD/LogD (pH 5.5): -4.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 137 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 84.2±7.0 dyne/cm
Molar Volume: 100.4±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) =  -2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-006  (Modified Grain method)
    Subcooled liquid VP: 4.36E-005 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: -2.74 (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 :   7.52E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.669E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.74  (KowWin est)
  Log Kaw used:  -17.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8095
   Biowin2 (Non-Linear Model)     :   0.8591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5413  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3662  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5522
   Biowin6 (MITI Non-Linear Model):   0.5171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0698
 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):  0.00581 Pa (4.36E-005 mm Hg)
  Log Koa (Koawin est  ): 14.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000516 
       Octanol/air (Koa) model:  145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0396 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6913 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.46
      Log Koc:  1.511 

 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: -2.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+016  hours   (4.293E+014 days)
    Half-Life from Model Lake : 1.124E+017  hours   (4.684E+015 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       2.71e-012       5.62         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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