ChemSpider 2D Image | 3-Aminopropane-1-sulfonic acid | C3H9NO3S

3-Aminopropane-1-sulfonic acid

  • Molecular FormulaC3H9NO3S
  • Average mass139.173 Da
  • Monoisotopic mass139.030319 Da
  • ChemSpider ID1584

More details:



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

3-Aminopropane-1-sulfonic acid [Wiki]
1-Propanesulfonic acid, 3-amino- [ACD/Index Name]
222-977-4 [EINECS]
3687-18-1 [RN]
3-Amino-1-propanesulfonic acid [ACD/IUPAC Name]
3-Amino-1-propansulfonsäure [German] [ACD/IUPAC Name]
3-Aminopropane sulfonic acid
3-Amino-propane-1-sulfonic acid
3-aminopropane-1-sulphonic acid
3-APS
More...

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

NC-758 [DBID]
A76109_ALDRICH [DBID]
AI3-52544 [DBID]
AIDS125587 [DBID]
AIDS-125587 [DBID]
BRN 1698848 [DBID]
C03349 [DBID]
C05670 [DBID]
DivK1c_000348 [DBID]
HSDB 2897 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37-60 Alfa Aesar H55918
      36/37/38 Alfa Aesar H55918
      GHS07 Biosynth Q-200355
      H315; H319; H335 Biosynth Q-200355
      H315-H319-H335 Alfa Aesar H55918
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200355
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H55918
      Warning Alfa Aesar H55918
      Warning Biosynth Q-200355
      Xi Abblis Chemicals AB1006721
    • Therapeutical Effect:

      antibacterial Microsource [01501125]
      antibacterial; GABA agonist Microsource [01501125]
    • Drug Status:

      experimental Microsource [01501125]
    • Compound Source:

      synthetic Microsource [01501125]
    • Bio Activity:

      Sulfated glycosaminoglycan (sGAG) mimetic that targets soluble amyloid ? (A?) and maintains A? in a non-fibrillar form. Decreases A?42-induced neuronal death and inhibits amyloid deposition in vitro. Decreases brain amyloid plaque load by 30%, increases tau polymerization and is brain penetrant. Also a GABA analog that protects against the convulsant and cytotoxic activity of kainic acid in vivo. Tocris Bioscience 3619
      Targets soluble A? to decrease amyloid plaque deposition. Also GABA analog Tocris Bioscience 3619

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.508
Molar Refractivity: 29.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.25
ACD/LogD (pH 5.5): -4.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 100.3±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) =  -2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-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: -2.87 (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 :   2.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.504E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.87  (KowWin est)
  Log Kaw used:  -10.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9435
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1087  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8674  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4796
   Biowin6 (MITI Non-Linear Model):   0.3803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0913
 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  ): 7.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  3.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00462 
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.000284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3859 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.733 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    :  2.469
      Log Koc:  0.393 

 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: -2.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.029E+008  hours   (1.262E+007 days)
    Half-Life from Model Lake : 3.305E+009  hours   (1.377E+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       5.4e-005        7.47         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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