ChemSpider 2D Image | 2-[1-Hydroxy-2-(trimethylammonio)ethyl]-3-oxododecanoat | C17H33NO4

2-[1-Hydroxy-2-(trimethylammonio)ethyl]-3-oxododecanoat

  • Molecular FormulaC17H33NO4
  • Average mass315.448 Da
  • Monoisotopic mass315.240967 Da
  • ChemSpider ID133018

More details:






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

1-Tridecanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-4-oxo-, inner salt [ACD/Index Name]
2-(1-hydroxy-2-trimethylazaniumylethyl)-3-oxododecanoate
2-[1-Hydroxy-2-(trimethylammonio)ethyl]-3-oxododecanoat
2-[1-Hydroxy-2-(trimethylammonio)ethyl]-3-oxododecanoat [German] [ACD/IUPAC Name]
2-[1-Hydroxy-2-(trimethylammonio)ethyl]-3-oxododecanoate [ACD/IUPAC Name]
2-[1-Hydroxy-2-(triméthylammonio)éthyl]-3-oxododécanoate
2-[1-Hydroxy-2-(triméthylammonio)éthyl]-3-oxododécanoate [French] [ACD/IUPAC Name]
1-Propanaminium, 3-carboxy-N,N,N-trimethyl-2-((1-oxodecyl)oxy)-, inner salt
2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxododecanoate
decanoylcarnitine
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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: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 73.90
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 73.96
Polar Surface Area: 77 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) =  -2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-015  (Modified Grain method)
    Subcooled liquid VP: 6.44E-013 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: -2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  258.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.661E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.70  (KowWin est)
  Log Kaw used:  -21.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9436
   Biowin2 (Non-Linear Model)     :   0.8411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3003  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1530  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5665
   Biowin6 (MITI Non-Linear Model):   0.5892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4078
 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):  8.59E-011 Pa (6.44E-013 mm Hg)
  Log Koa (Koawin est  ): 18.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E+004 
       Octanol/air (Koa) model:  9.23E+005 
   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 =  62.7757 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10.59
      Log Koc:  1.025 

 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: -2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.012E+019  hours   (3.338E+018 days)
    Half-Life from Model Lake :  8.74E+020  hours   (3.642E+019 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       1.06e-009       4.09         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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