ChemSpider 2D Image | Carnitine bromoacetate | C9H16BrNO4

Carnitine bromoacetate

  • Molecular FormulaC9H16BrNO4
  • Average mass282.132 Da
  • Monoisotopic mass281.026276 Da
  • ChemSpider ID2338407

More details:

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

1-Propanaminium, 2-[(2-bromoacetyl)oxy]-3-carboxy-N,N,N-trimethyl-, inner salt [ACD/Index Name]
3-(2-Bromacetoxy)-4-(trimethylammonio)butanoat [German] [ACD/IUPAC Name]
3-(2-Bromoacetoxy)-4-(trimethylammonio)butanoate [ACD/IUPAC Name]
3-(2-Bromoacétoxy)-4-(triméthylammonio)butanoate [French] [ACD/IUPAC Name]
Carnitine bromoacetate
10034-25-0 [RN]
1-Propanaminium, 2-((bromoacetyl)oxy)-3-carboxy-N,N,N-trimethyl-, inner salt
7385-24-2 [RN]
Bromoacetylcarnitine

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: 7
#Rule of 5 Violations: 0
ACD/LogP: -3.49
ACD/LogD (pH 5.5): -2.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.22
ACD/LogD (pH 7.4): -2.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.23
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) =  -3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-010  (Modified Grain method)
    Subcooled liquid VP: 3.64E-008 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: -3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6102.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.43  (KowWin est)
  Log Kaw used:  -18.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8134
   Biowin2 (Non-Linear Model)     :   0.3246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1072  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0891  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5810
   Biowin6 (MITI Non-Linear Model):   0.2457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7895
 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):  4.85E-006 Pa (3.64E-008 mm Hg)
  Log Koa (Koawin est  ): 14.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.618 
       Octanol/air (Koa) model:  149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8761 E-12 cm3/molecule-sec
      Half-Life =     0.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.800 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (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 :  7.896E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.016  days   
  Kb Half-Life at pH 7:      10.160  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.568E+016  hours   (2.737E+015 days)
    Half-Life from Model Lake : 7.165E+017  hours   (2.985E+016 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       1.23e-011       13.6         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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