ChemSpider 2D Image | 2-Amino-2-methyl-1-propanesulfonic acid | C4H11NO3S

2-Amino-2-methyl-1-propanesulfonic acid

  • Molecular FormulaC4H11NO3S
  • Average mass153.200 Da
  • Monoisotopic mass153.045959 Da
  • ChemSpider ID9117882

More details:

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

1-Propanesulfonic acid, 2-amino-2-methyl- [ACD/Index Name]
2-Amino-2-methyl-1-propanesulfonic acid [ACD/IUPAC Name]
2-Amino-2-methyl-1-propansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-amino-2-méthyl-1-propanesulfonique [French] [ACD/IUPAC Name]
2-AMINO-2-METHYLPROPANE-1-SULFONIC ACID
2-dimethyltaurine
86311-35-5 [RN]
MFCD14705066

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.503
    Molar Refractivity: 34.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.77
    ACD/LogD (pH 5.5): -4.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 89 Å2
    Polarizability: 13.7±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 116.8±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) =  -2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000175 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: -2.49 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.656E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.49  (KowWin est)
  Log Kaw used:  -9.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7529
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8655  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4075
   Biowin6 (MITI Non-Linear Model):   0.2118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5460
 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):  0.0233 Pa (0.000175 mm Hg)
  Log Koa (Koawin est  ): 7.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  6.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00462 
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.000513 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6234 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0074 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.954
      Log Koc:  0.470 

 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: -2.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.392E+008  hours   (9.965E+006 days)
    Half-Life from Model Lake : 2.609E+009  hours   (1.087E+008 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       7.18e-005       11.3         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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