ChemSpider 2D Image | Aminolevulinic acid | C5H9NO3

Aminolevulinic acid

  • Molecular FormulaC5H9NO3
  • Average mass131.130 Da
  • Monoisotopic mass131.058243 Da
  • ChemSpider ID134

More details:



Featured data source



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

106-60-5 [RN]
226-679-5 [EINECS]
5-ALA
5-Amino-4-oxopentanoic acid [ACD/IUPAC Name]
5-Amino-4-oxo-pentanoic Acid
5-Amino-4-oxopentansäure [German] [ACD/IUPAC Name]
5-amino-4-oxovaleric acid
5-aminolevulinic acid
5-amino-Levulinic acid
88755TAZ87
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C00430 [DBID]
CCRIS 8958 [DBID]
CHEBI:17549 [DBID]
DivK1c_006954 [DBID]
KBio1_001898 [DBID]
KBio2_002062 [DBID]
KBio2_004630 [DBID]
KBio2_007198 [DBID]
KBio3_002627 [DBID]
KBioGR_001176 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      WHITE FINE CRYSTALS WITH LUMPS NIH Clinical Collection [SMR000857229]
    • Safety:

      L01XD04 Wikidata Q238474
    • Chemical Class:

      The simplest <locant>delta</locant>-amino acid in which the hydrogens at the <locant>gamma</locant> position are replaced by an oxo group. It is metabolised to protoporphyrin IX, a photoactive compoun d which accumulates in the skin. Used (in the form of the hydrochloride salt)in combination with blue light illumination for the treatment of minimally to moderately thick actinic keratosis of the fac e or scalp. ChEBI CHEBI:17549, CHEBI:356416
      The zwitterion formed from 5-aminolevulinic acid by transfer of a proton from the carboxy group to the amino group. It is the major species present at physiological pH. ChEBI CHEBI:17549, CHEBI:356416

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

Density: 1.2±0.1 g/cm3
Boiling Point: 298.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 59.2±6.0 kJ/mol
Flash Point: 134.3±21.8 °C
Index of Refraction: 1.482
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.93
ACD/LogD (pH 5.5): -3.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 106.5±3.0 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) =  -4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-007  (Modified Grain method)
    Subcooled liquid VP: 7.11E-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: -4.40 (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 :   1.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.918E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.40  (KowWin est)
  Log Kaw used:  -10.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9185
   Biowin2 (Non-Linear Model)     :   0.9203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2760  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0652  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8025
   Biowin6 (MITI Non-Linear Model):   0.8471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8862
 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):  0.00948 Pa (7.11E-005 mm Hg)
  Log Koa (Koawin est  ): 5.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000316 
       Octanol/air (Koa) model:  2.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0247 
       Octanol/air (Koa) model:  1.91E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6282 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.704E+008  hours   (2.794E+007 days)
    Half-Life from Model Lake : 7.314E+009  hours   (3.047E+008 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       3.59e-005       8.12         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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