ChemSpider 2D Image | argininosuccinate | C10H18N4O6


  • Molecular FormulaC10H18N4O6
  • Average mass290.273 Da
  • Monoisotopic mass290.122620 Da
  • ChemSpider ID16059
  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2387-71-5 [RN]
Acide N-{N-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl}-L-aspartique [French] [ACD/IUPAC Name]
argininosuccinate [Wiki]
L-Aspartic acid, N-(((4-amino-4-carboxybutyl)amino)iminomethyl)-, (S)-
L-Aspartic acid, N-[[[(4S)-4-amino-4-carboxybutyl]amino]iminomethyl]- [ACD/Index Name]
N-{N-[(4S)-4-Amino-4-carboxybutyl]carbamimidoyl}-L-asparaginsäure [German] [ACD/IUPAC Name]
N-{N-[(4S)-4-Amino-4-carboxybutyl]carbamimidoyl}-L-aspartic acid [ACD/IUPAC Name]
(2S)-2-[[N'-[(4S)-4-amino-5-hydroxy-5-oxopentyl]carbamimidoyl]amino]butanedioic acid

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

AIDS166734 [DBID]
AIDS-166734 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 514.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 86.1±6.0 kJ/mol
Flash Point: 265.1±32.9 °C
Index of Refraction: 1.624
Molar Refractivity: 63.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -0.38
ACD/LogD (pH 5.5): -4.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 186 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 73.6±7.0 dyne/cm
Molar Volume: 180.4±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) =  -5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-013  (Modified Grain method)
    Subcooled liquid VP: 1.71E-009 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: -5.12 (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 :   5.90E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.713E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.12  (KowWin est)
  Log Kaw used:  -24.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9813
   Biowin2 (Non-Linear Model)     :   0.8728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6759  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.6289  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5217
   Biowin6 (MITI Non-Linear Model):   0.2285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3459
 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):  2.28E-007 Pa (1.71E-009 mm Hg)
  Log Koa (Koawin est  ): 19.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  7.73E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.6840 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1931
      Log Koc:  3.286 

 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: -5.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.691E+023  hours   (7.045E+021 days)
    Half-Life from Model Lake : 1.844E+024  hours   (7.685E+022 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       2.68e-016       1.77         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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