ChemSpider 2D Image | Acetylcarnitine | C9H17NO4

Acetylcarnitine

  • Molecular FormulaC9H17NO4
  • Average mass203.236 Da
  • Monoisotopic mass203.115753 Da
  • ChemSpider ID5406074
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

(3R)-3-Acetoxy-4-(trimethylammonio)butanoat [German] [ACD/IUPAC Name]
(3R)-3-Acetoxy-4-(trimethylammonio)butanoate [ACD/IUPAC Name]
(3R)-3-Acétoxy-4-(triméthylammonio)butanoate [French] [ACD/IUPAC Name]
1-Propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, inner salt, (2R)- [ACD/Index Name]
3040-38-8 [RN]
6DH1W9VH8Q
Acetylcarnitine [Wiki]
Acetyl-L-carnitine
O-Acetyl-L-carnitine
(-)O-acetylcarnitine
More...

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

3667658 [DBID]
ZINC03644165 [DBID]

    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: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -4.15
    ACD/LogD (pH 5.5): -3.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    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) =  -3.78
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  457.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  192.76  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.53E-009  (Modified Grain method)
        Subcooled liquid VP: 3.19E-007 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: -3.78 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  26808 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.30E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.486E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -3.78  (KowWin est)
      Log Kaw used:  -17.275  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.495
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8972
       Biowin2 (Non-Linear Model)     :   0.9921
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2526  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.1676  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6699
       Biowin6 (MITI Non-Linear Model):   0.7862
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3248
     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):  4.25E-005 Pa (3.19E-007 mm Hg)
      Log Koa (Koawin est  ): 13.495
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0705 
           Octanol/air (Koa) model:  7.67 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.718 
           Mackay model           :  0.849 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  20.5982 E-12 cm3/molecule-sec
          Half-Life =     0.519 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.231 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.784 (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 :  9.082E-002  L/mol-sec
      Kb Half-Life at pH 8:      88.325  days   
      Kb Half-Life at pH 7:       2.418  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -3.78 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.3E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.437E+015  hours   (2.682E+014 days)
        Half-Life from Model Lake : 7.022E+016  hours   (2.926E+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       2.09e-011       12.5         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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