ChemSpider 2D Image | 3-(cyclohexylamino)propanesulfonic acid | C9H19NO3S

3-(cyclohexylamino)propanesulfonic acid

  • Molecular FormulaC9H19NO3S
  • Average mass221.317 Da
  • Monoisotopic mass221.108566 Da
  • ChemSpider ID63979

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3-(cyclohexylamino)propanesulfonic acid
1135-40-6 [RN]
1-Propanesulfonic acid, 3-(cyclohexylamino)- [ACD/Index Name]
214-492-1 [EINECS]
3-(Cyclohexylamino)-1-propanesulfonic acid [ACD/IUPAC Name]
3-(Cyclohexylamino)-1-propansulfonsäure [German] [ACD/IUPAC Name]
3-(Cyclohexylamino)propane-1-sulfonic acid
3-Cyclohexylamino-Propane-1-Sulfonic Acid
3-cyclohexylaminopropane-1-sulphonic acid
3-Cyclohexylaminopropanesulfonic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4W981O1LXP [DBID]
MFCD00003837 [DBID]
29337_FLUKA [DBID]
82606_FLUKA [DBID]
82607_FLUKA [DBID]
82608_FLUKA [DBID]
BRN 2835588 [DBID]
C2632_SIGMA [DBID]
C6070_SIGMA [DBID]
C-9227 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-QAL LD50 > 316 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 Alfa Aesar A17037
      26-36/37-60 Alfa Aesar A17037
      26-37-60 Alfa Aesar A17037
      36/37/38 Alfa Aesar A17037
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A17037
      H315-H319-H335 Alfa Aesar A17037
      Harmful/Irritant SynQuest 61003, 8H64-1-X2
      IRRITANT Matrix Scientific 097738
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A17037
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A17037
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A17037
    • Bio Activity:

      Buffer widely used in Western blotting Tocris Bioscience 5873
      Buffers, Solvents and Solutions Tocris Bioscience 5873
      Reagents Tocris Bioscience 5873
      Widely used as buffer for Western blotting. Working pH range in aqueous solution: 9.7-11.1. Tocris Bioscience 5873
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.515
Molar Refractivity: 55.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): -2.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 184.6±5.0 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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    MP  (exp database):  302.5 deg C
    Subcooled liquid VP: 1.6E-006 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):  4.499e+005
       log Kow used: -0.13 (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 :   9.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.220E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -9.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9044
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9271  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3463
   Biowin6 (MITI Non-Linear Model):   0.1411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5307
 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):  0.000213 Pa (1.6E-006 mm Hg)
  Log Koa (Koawin est  ): 9.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.000489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.337 
       Mackay model           :  0.529 
       Octanol/air (Koa) model:  0.0376 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7469 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.97
      Log Koc:  1.175 

 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: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.561E+007  hours   (3.984E+006 days)
    Half-Life from Model Lake : 1.043E+009  hours   (4.346E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0155          2.32         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 563 hr




                    

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