ChemSpider 2D Image | Meldonium | C6H14N2O2

Meldonium

  • Molecular FormulaC6H14N2O2
  • Average mass146.188 Da
  • Monoisotopic mass146.105530 Da
  • ChemSpider ID110405

More details:






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

3-(2,2,2-Trimethyldiazan-2-ium-1-yl)propanoat [German] [ACD/IUPAC Name]
3-(2,2,2-Trimethyldiazan-2-ium-1-yl)propanoate [ACD/IUPAC Name]
3-(2,2,2-Triméthyldiazan-2-ium-1-yl)propanoate [French] [ACD/IUPAC Name]
73H7UDN6EC
76144-81-5 [RN]
Diazanium, 2-(2-carboxyethyl)-1,1,1-trimethyl-, inner salt [ACD/Index Name]
meldonio [Spanish] [INN]
meldonium [Latin] [INN]
MET 88
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8180 [DBID]
BRN 3938272 [DBID]
  • Miscellaneous
    • Chemical Class:

      An ammonium betaine that is <locant>beta</locant>-alaninate in which one of the amino hydrogens is replaced by a trimethylamino group. A clinically used cardioprotective drug that is used for treatmen t of heart failure, myocardial infarction, arrhythmia, atherosclerosis and diabetes. ChEBI CHEBI:131843
      An ammonium betaine that is beta-alaninate in which one of the amino hydrogens is replaced by a trimethylamino group. A clinically used cardioprotective drug that is used for treatmen; t of heart fail ure, myocardial infarction, arrhythmia, atherosclerosis and diabetes. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:131843
      An ammonium betaine that is beta-alaninate in which one of the amino hydrogens is replaced by a trimethylamino group. A clinically used cardioprotective drug that is used for treatment of heart failur e, myocardial infarction, arrhythmia, atherosclerosis and diabetes. ChEBI CHEBI:131843

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 52 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) =  -4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-008  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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: -4.68 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.68  (KowWin est)
  Log Kaw used:  -17.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7502
   Biowin2 (Non-Linear Model)     :   0.8266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2385  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0209  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5462
   Biowin6 (MITI Non-Linear Model):   0.6418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3984
 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):  0.000268 Pa (2.01E-006 mm Hg)
  Log Koa (Koawin est  ): 12.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.729 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.288 
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8600 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.295
      Log Koc:  0.724 

 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: -4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.13E+015  hours   (1.721E+014 days)
    Half-Life from Model Lake : 4.505E+016  hours   (1.877E+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       6.22e-012       3.25         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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