ChemSpider 2D Image | acetyltaurine | C4H9NO4S

acetyltaurine

  • Molecular FormulaC4H9NO4S
  • Average mass167.184 Da
  • Monoisotopic mass167.025223 Da
  • ChemSpider ID140553

More details:

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

19213-70-8 [RN]
2-Acetamidoethanesulfonic acid [ACD/IUPAC Name]
2-Acetamidoethansulfonsäure [German] [ACD/IUPAC Name]
acetyltaurine
Acide 2-acétamidoéthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-(acetylamino)- [ACD/Index Name]
N-Acetyltaurine
2-(acetylamino)ethanesulfonic acid
22037-97-4 [RN]
2-acetamidoethane-1-sulfonic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.494
Molar Refractivity: 34.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.85
ACD/LogD (pH 5.5): -6.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 119.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-008  (Modified Grain method)
    Subcooled liquid VP: 7.51E-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: -3.42 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.42  (KowWin est)
  Log Kaw used:  -12.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9865
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9681  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9891  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4407
   Biowin6 (MITI Non-Linear Model):   0.3690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2406
 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):  0.0001 Pa (7.51E-007 mm Hg)
  Log Koa (Koawin est  ): 9.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.03 
       Octanol/air (Koa) model:  0.00041 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.52 
       Mackay model           :  0.706 
       Octanol/air (Koa) model:  0.0318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6010 E-12 cm3/molecule-sec
      Half-Life =     0.922 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.064 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.613 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.088
      Log Koc:  0.036 

 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: -3.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.359E+011  hours   (5.663E+009 days)
    Half-Life from Model Lake : 1.483E+012  hours   (6.178E+010 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       2.99e-007       22.1         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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