ChemSpider 2D Image | Linoleyl carnitine | C25H45NO4

Linoleyl carnitine

  • Molecular FormulaC25H45NO4
  • Average mass423.629 Da
  • Monoisotopic mass423.334869 Da
  • ChemSpider ID4952667

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Linoleyl carnitine
(3R)-3-[(9Z,12Z)-9,12-Octadecadienoyloxy]-4-(trimethylammonio)butanoat [German] [ACD/IUPAC Name]
(3R)-3-[(9Z,12Z)-9,12-Octadecadienoyloxy]-4-(trimethylammonio)butanoate [ACD/IUPAC Name]
(3R)-3-[(9Z,12Z)-9,12-Octadecadienoyloxy]-4-(triméthylammonio)butanoate [French] [ACD/IUPAC Name]
1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]-, inner salt, (2R)- [ACD/Index Name]
36816-10-1 [RN]
Linoleoylcarnitine
O-linoleyl-L-carnitine
3-carboxy-N,N,N-trimethyl-2-[(1-oxo-9,12-octadecadienyl)oxy]-1-Propanaminium
3-carboxy-N,N,N-trimethyl-2-[[(9Z,12Z)-1-oxo-9,12-octadecadienyl]oxy]-1-Propanaminium
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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: 5
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 54.84
ACD/KOC (pH 5.5): 904.19
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 55.15
ACD/KOC (pH 7.4): 909.35
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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-015  (Modified Grain method)
    Subcooled liquid VP: 3.5E-012 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):  4.083
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00069742 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 :   9.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.719E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -15.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9007
   Biowin2 (Non-Linear Model)     :   0.9719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0639  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1187  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6320
   Biowin6 (MITI Non-Linear Model):   0.5516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0249
 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):  4.67E-010 Pa (3.5E-012 mm Hg)
  Log Koa (Koawin est  ): 19.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E+003 
       Octanol/air (Koa) model:  2.86E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.1513 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 163.3513 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.866 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.786 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.358E+004
      Log Koc:  4.639 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.850 (BCF = 70.79)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.286E+014  hours   (5.359E+012 days)
    Half-Life from Model Lake : 1.403E+015  hours   (5.847E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       8.38e-005       0.657        1000       
   Water     16              360          1000       
   Soil      83              720          1000       
   Sediment  0.968           3.24e+003    0          
     Persistence Time: 787 hr

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