ChemSpider 2D Image | (3R)-4-(Trimethylammonio)-3-(undecanoyloxy)butanoate | C18H35NO4

(3R)-4-(Trimethylammonio)-3-(undecanoyloxy)butanoate

  • Molecular FormulaC18H35NO4
  • Average mass329.475 Da
  • Monoisotopic mass329.256622 Da
  • ChemSpider ID165875
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-4-(Trimethylammonio)-3-(undecanoyloxy)butanoat [German] [ACD/IUPAC Name]
(3R)-4-(Trimethylammonio)-3-(undecanoyloxy)butanoate [ACD/IUPAC Name]
(3R)-4-(Triméthylammonio)-3-(undecanoyloxy)butanoate [French] [ACD/IUPAC Name]
1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-[(1-oxoundecyl)oxy]-, inner salt, (2R)- [ACD/Index Name]
(R)-4-(Trimethylammonio)-3-(undecanoyloxy)butanoate
1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-((1-oxoundecyl)oxy)-, inner salt, (R)-
40079-42-3 [RN]
Undecanoyl carnitine
Undecanoylcarnitine

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: 15
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 6.24
ACD/KOC (pH 5.5): 190.85
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 6.28
ACD/KOC (pH 7.4): 191.95
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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-012  (Modified Grain method)
    Subcooled liquid VP: 7.16E-010 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):  5704
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63693 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 :   1.67E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.478E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -16.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9455
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2720  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2545  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7391
   Biowin6 (MITI Non-Linear Model):   0.8210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2410
 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):  9.55E-008 Pa (7.16E-010 mm Hg)
  Log Koa (Koawin est  ): 16.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.4 
       Octanol/air (Koa) model:  1.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1197 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  600.2
      Log Koc:  2.778 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.373E+014  hours   (2.656E+013 days)
    Half-Life from Model Lake : 6.953E+015  hours   (2.897E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.16e-007       7.99         1000       
   Water     32.8            208          1000       
   Soil      67.1            416          1000       
   Sediment  0.059           1.87e+003    0          
     Persistence Time: 394 hr




                    

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