ChemSpider 2D Image | (3R)-3-{[(3R)-3-Hydroxybutanoyl]oxy}-4-(trimethylammonio)butanoate | C11H21NO5

(3R)-3-{[(3R)-3-Hydroxybutanoyl]oxy}-4-(trimethylammonio)butanoate

  • Molecular FormulaC11H21NO5
  • Average mass247.288 Da
  • Monoisotopic mass247.141968 Da
  • ChemSpider ID13088232

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R)-3-{[(3R)-3-Hydroxybutanoyl]oxy}-4-(trimethylammonio)butanoat [German] [ACD/IUPAC Name]
(3R)-3-{[(3R)-3-Hydroxybutanoyl]oxy}-4-(trimethylammonio)butanoate [ACD/IUPAC Name]
(3R)-3-{[(3R)-3-Hydroxybutanoyl]oxy}-4-(triméthylammonio)butanoate [French] [ACD/IUPAC Name]
1-Propanaminium, 3-carboxy-2-[(3R)-3-hydroxy-1-oxobutoxy]-N,N,N-trimethyl-, inner salt, (2R)- [ACD/Index Name]
[(3R)-3-Hydroxybutyryl]-L-carnitine
918639-76-6 [RN]

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: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -4.88
ACD/LogD (pH 5.5): -3.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 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) =  -4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-013  (Modified Grain method)
    Subcooled liquid VP: 7.24E-011 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: -4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1189e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.013E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.33  (KowWin est)
  Log Kaw used:  -21.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0349
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3152  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2335  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6988
   Biowin6 (MITI Non-Linear Model):   0.7964
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3178
 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):  9.65E-009 Pa (7.24E-011 mm Hg)
  Log Koa (Koawin est  ): 17.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  311 
       Octanol/air (Koa) model:  3.35E+004 
   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 =  29.5712 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.340 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
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.667E-002  L/mol-sec
  Kb Half-Life at pH 8:     104.636  days   
  Kb Half-Life at pH 7:       2.865  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.39E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.1E+020  hours   (4.582E+018 days)
    Half-Life from Model Lake :   1.2E+021  hours   (4.998E+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       5.22e-012       8.68         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


Advertisement