DL-Carnitine C7H15NO3 structure – Flashcards

Flashcard maker : Kaiya Hebert

Molecular Formula C7H15NO3
Average mass 161.199 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      197 °C (Decomposes) LKT Labs
      [C0262]
    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-B0399A
      No data available MedChem Express HY-B0399A
      Soluble in water and hot alcohol. LKT Labs
      [C0262]
  • Miscellaneous
    • Safety:

      315 319 335 LKT Labs
      [C0262]
      36/37/38 LKT Labs
      [C0262]
      Xi LKT Labs
      [C0262]
    • Target Organs:

      Fatty acid carrier TargetMol T0846
      Others TargetMol T0743
    • Bio Activity:

      DL-Carnitine is a racemic mixture of L-Carnitine and D-Carnitine, regulates fatty acid transport in mitochondria, elevates serum carnitine fractions. MedChem Express , HY-B0399A
      DL-Carnitine is a racemic mixture of L-Carnitine and D-Carnitine, regulates fatty acid transport in mitochondria, elevates serum carnitine fractions.; MedChem Express HY-B0399A
      Fatty acid TargetMol T0846
      Metabolism TargetMol T0846
      O-acetyltransferase TargetMol T0743
      Others MedChem Express HY-B0399A
      Others TargetMol T0743

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

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: 0
ACD/LogP: -4.52
ACD/LogD (pH 5.5): -3.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 60 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) = -5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 447.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): 188.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.38E-010 (Modified Grain method)
 Subcooled liquid VP: 7.05E-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: -5.48 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.7309e+005 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 : 2.00E-021 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.945E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -5.48 (KowWin est)
 Log Kaw used: -19.087 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.607
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9017
 Biowin2 (Non-Linear Model) : 0.9217
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3653 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1287 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6120
 Biowin6 (MITI Non-Linear Model): 0.7416
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3653
 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): 9.4E-007 Pa (7.05E-009 mm Hg)
 Log Koa (Koawin est ): 13.607
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.19 
 Octanol/air (Koa) model: 9.93 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.991 
 Mackay model : 0.996 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 26.2726 E-12 cm3/molecule-sec
 Half-Life = 0.407 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.885 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.994 (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]:
 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: -5.48 (estimated)

 Volatilization from Water:
 Henry LC: 2E-021 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.728E+017 hours (1.554E+016 days)
 Half-Life from Model Lake : 4.067E+018 hours (1.695E+017 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 1.12e-011 9.77 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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