ChemSpider 2D Image | TAPSO (buffer) | C7H17NO7S

TAPSO (buffer)

  • Molecular FormulaC7H17NO7S
  • Average mass259.277 Da
  • Monoisotopic mass259.072571 Da
  • ChemSpider ID98301

More details:

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

1-Propanesulfonic acid, 2-hydroxy-3-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]- [ACD/Index Name]
269-993-8 [EINECS]
2-Hydroxy-3-{[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino}propane-1-sulfonic acid
3-[N-Tris(hydroxymethyl)methylamino]-2-hydroxypropane-sulfonic acid
3-{[1,3-Dihydroxy-2-(hydroxymethyl)-2-propanyl]amino}-2-hydroxy-1-propanesulfonic acid [ACD/IUPAC Name]
3-{[1,3-Dihydroxy-2-(hydroxymethyl)-2-propanyl]amino}-2-hydroxy-1-propansulfonsäure [German] [ACD/IUPAC Name]
3-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino}-2-hydroxypropane-1-sulfonic acid
68399-81-5 [RN]
Acide 3-{[1,3-dihydroxy-2-(hydroxyméthyl)-2-propanyl]amino}-2-hydroxy-1-propanesulfonique [French] [ACD/IUPAC Name]
N-(TRIS(HYDROXYMETHYL)METHYL)-3-AMINO-2-HYDROXYPROPANESULFONIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45Q4J0071U [DBID]
UNII:45Q4J0071U [DBID]
AIDS130719 [DBID]
AIDS-130719 [DBID]
NSC 610929 [DBID]
NSC610929 [DBID]
T0432_SIGMA [DBID]
T5566_SIGMA [DBID]
T9269_SIGMA [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.589
    Molar Refractivity: 54.6±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 6
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: -2.81
    ACD/LogD (pH 5.5): -5.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 156 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 89.5±3.0 dyne/cm
    Molar Volume: 161.9±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) =  -4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-013  (Modified Grain method)
    Subcooled liquid VP: 3.84E-011 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: -4.86 (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 :   2.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.487E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.86  (KowWin est)
  Log Kaw used:  -18.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3373
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2710  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0584  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8827
   Biowin6 (MITI Non-Linear Model):   0.7720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1743
 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):  5.12E-009 Pa (3.84E-011 mm Hg)
  Log Koa (Koawin est  ): 13.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  586 
       Octanol/air (Koa) model:  3.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.8680 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.311 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]:
    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: -4.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.489E+016  hours   (1.871E+015 days)
    Half-Life from Model Lake : 4.897E+017  hours   (2.041E+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       2.35e-008       2.62         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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