ChemSpider 2D Image | 2-{[(3R)-3-(Propionyloxy)-4-(trimethylammonio)butanoyl]amino}ethanesulfonate | C12H24N2O6S

2-{[(3R)-3-(Propionyloxy)-4-(trimethylammonio)butanoyl]amino}ethanesulfonate

  • Molecular FormulaC12H24N2O6S
  • Average mass324.394 Da
  • Monoisotopic mass324.135498 Da
  • ChemSpider ID116074

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Butanaminium, N,N,N-trimethyl-4-oxo-2-(1-oxopropoxy)-4-[(2-sulfoethyl)amino]-, inner salt, (2R)- [ACD/Index Name]
2-{[(3R)-3-(Propionyloxy)-4-(trimethylammonio)butanoyl]amino}ethanesulfonate [ACD/IUPAC Name]
2-{[(3R)-3-(Propionyloxy)-4-(triméthylammonio)butanoyl]amino}éthanesulfonate [French] [ACD/IUPAC Name]
2-{[(3R)-3-(Propionyloxy)-4-(trimethylammonio)butanoyl]amino}ethansulfonat [German] [ACD/IUPAC Name]
1-Butanaminium, N,N,N-trimethyl-4-oxo-2-(1-oxopropoxy)-4-((2-sulfoethyl)amino)-, hydroxide, inner salt, (R)-
2-[[(3R)-3-propanoyloxy-4-trimethylazaniumylbutanoyl]amino]ethanesulfonate
2-{[(3r)-3-(propanoyloxy)-4-(trimethylammonio)butanoyl]amino}ethanesulfonate
76932-34-8 [RN]
Propionylcarnitine-taurine amide

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

ST 520 [DBID]
ST-520 [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: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: -6.18
ACD/LogD (pH 5.5): -5.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 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) =  -6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-018  (Modified Grain method)
    Subcooled liquid VP: 3.3E-015 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: -6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.940E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.24  (KowWin est)
  Log Kaw used:  -25.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0853
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7587  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9898  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4032
   Biowin6 (MITI Non-Linear Model):   0.2394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3518
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.4E-013 Pa (3.3E-015 mm Hg)
  Log Koa (Koawin est  ): 18.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E+006 
       Octanol/air (Koa) model:  1.96E+006 
   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 =  42.1857 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.043 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: -6.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.001E+023  hours   (2.5E+022 days)
    Half-Life from Model Lake : 6.546E+024  hours   (2.728E+023 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       2.28e-011       6.08         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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