ChemSpider 2D Image | methyl aminolevulinate | C6H11NO3

methyl aminolevulinate

  • Molecular FormulaC6H11NO3
  • Average mass145.156 Da
  • Monoisotopic mass145.073898 Da
  • ChemSpider ID138950

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methyl aminolevulinate
33320-16-0 [RN]
585NM85KYM
5-Amino-4-oxopentanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-amino-4-oxopentanoate [ACD/IUPAC Name]
methyl 5-aminolevulinate
Methyl-5-amino-4-oxopentanoat [German] [ACD/IUPAC Name]
Pentanoic acid, 5-amino-4-oxo-, methyl ester [ACD/Index Name]
δ-aminolevulinic acid methyl ester
5-amino-4-keto-valeric acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Miscellaneous
    • Safety:

      L01XD03 Wikidata Q619603
    • Chemical Class:

      The methyl ester of 5-aminolevulinic acid. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application (often as the hydrochloride salt) results in an accumulation of protoporphyrin IX in the skin lesions to which the cream has been applied. Subsequent illumination with red light results in the generation of toxic singlet oxygen that destroys cell membranes and thereby kills the tumour cells. ChEBI CHEBI:724125, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:724125

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

Density: 1.1±0.1 g/cm3
Boiling Point: 228.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 99.5±18.1 °C
Index of Refraction: 1.446
Molar Refractivity: 35.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -2.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.29
Polar Surface Area: 69 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 131.9±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0969  (Modified Grain method)
    Subcooled liquid VP: 0.109 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: -0.91 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.851E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -7.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0133
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0206  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8883  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9237
   Biowin6 (MITI Non-Linear Model):   0.9333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7917
 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):  14.5 Pa (0.109 mm Hg)
  Log Koa (Koawin est  ): 6.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-007 
       Octanol/air (Koa) model:  2.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-006 
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  0.000184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7231 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.727E-002  L/mol-sec
  Kb Half-Life at pH 8:     169.700  days   
  Kb Half-Life at pH 7:       4.646  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.198E+006  hours   (9.156E+004 days)
    Half-Life from Model Lake : 2.397E+007  hours   (9.989E+005 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       0.00751         8.64         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr




                    

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