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ChemSpider 2D Image | L-Hexanoylcarnitine | C13H25NO4

L-Hexanoylcarnitine

  • Molecular FormulaC13H25NO4
  • Average mass259.342 Da
  • Monoisotopic mass259.178345 Da
  • ChemSpider ID2497478
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Hexanoylcarnitine
(2R)-3-Carboxy-N,N,N-trimethyl-2-[(1-oxohexyl)oxy]-1-propanaminium inner salt
(3R)-3-(Hexanoyloxy)-4-(trimethylammonio)butanoat [German] [ACD/IUPAC Name]
(3R)-3-(Hexanoyloxy)-4-(trimethylammonio)butanoate [ACD/IUPAC Name]
(3R)-3-(Hexanoyloxy)-4-(triméthylammonio)butanoate [French] [ACD/IUPAC Name]
(R)-Caproylcarnitine
1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-[(1-oxohexyl)oxy]-, inner salt, (2R)- [ACD/Index Name]
22671-29-0 [RN]
C6-Carnitine
Hexanoyl-L-carnitine
More...

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

LMFA07070001 [DBID]

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: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: -2.02
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.43
ACD/LogD (pH 7.4): -1.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.46
Polar Surface Area: 66 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) =  -1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-010  (Modified Grain method)
    Subcooled liquid VP: 2.18E-008 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: -1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  242.99 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid
       Surfactants-cationic-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.194E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.81  (KowWin est)
  Log Kaw used:  -16.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9789
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4270  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3557  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7007
   Biowin6 (MITI Non-Linear Model):   0.8022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1111
 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):  2.91E-006 Pa (2.18E-008 mm Hg)
  Log Koa (Koawin est  ): 14.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  230 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0544 E-12 cm3/molecule-sec
      Half-Life =     0.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.12
      Log Koc:  1.449 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.710E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.326  days   
  Kb Half-Life at pH 7:       4.663  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.333E+015  hours   (9.719E+013 days)
    Half-Life from Model Lake : 2.545E+016  hours   (1.06E+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       8.33e-010       10.2         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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