ChemSpider 2D Image | HEPES | C8H18N2O4S

HEPES

  • Molecular FormulaC8H18N2O4S
  • Average mass238.305 Da
  • Monoisotopic mass238.098724 Da
  • ChemSpider ID22278

More details:

Featured data source
The Merck Index Online

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

1-Piperazineethanesulfonic acid, 4-(2-hydroxyethyl)- [ACD/Index Name]
2-[4-(2-Hydroxyethyl)-1-piperazinyl]ethanesulfonic acid [ACD/IUPAC Name]
2-[4-(2-Hydroxyethyl)-1-piperazinyl]ethansulfonsäure [German] [ACD/IUPAC Name]
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethane-1-sulfonic acid
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
230-907-9 [EINECS]
4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid
4-(2-hydroxyethyl)-1-piperazineethanesulphonic acid
4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid
7365-45-9 [RN]
More...

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

Prestwick_256 [DBID]
51558_FLUKA [DBID]
54457_FLUKA [DBID]
54459_FLUKA [DBID]
83264_FLUKA [DBID]
bmse000202 [DBID]
BRN 0883043 [DBID]
CHEBI:32949 [DBID]
H0887_SIGMA [DBID]
H3375_SIGMA [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      solid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Protect from moisture. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-QAL LD50 > 316 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      CAUTION: May be harmful if swallowed Alfa Aesar A14777
      Safety glasses. OU Chemical Safety Data (No longer updated) More details

    • Chemical Class:

      A HEPES that is ethanesulfonate substituted by a 4-(2-hydroxyethyl)piperazin-4-ium-1-yl group at position 2. ChEBI CHEBI:42334, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:46755, CHEBI:46755
      A HEPES that is ethanesulfonic acid in which one of the methyl hydrogens is replaced by a 4-(2-hydroxyethyl)piperazin-1-yl group. A Good's buffer substance, p<ital>K</ital><smallsub>a</smallsub> = 7.5 5 at 20 <degree/>C. ChEBI CHEBI:42334, CHEBI:46755
      A HEPES that is ethanesulfonic acid in which one of the methyl hydrogens is replaced by a 4-(2-hydroxyethyl)piperazin-1-yl group. A Good's buffer substance, pKa = 7.5; 5 at 20 ??C. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:42334
      A HEPES that is ethanesulfonic acid in which one of the methyl hydrogens is replaced by a 4-(2-hydroxyethyl)piperazin-1-yl group. A Good's buffer substance, pKa = 7.55 at 20 degreeC. ChEBI CHEBI:42334

    • Bio Activity:

      Buffers, Solvents and Solutions Tocris Bioscience 3173
      Multi purpose buffer used in biological research. Tocris Bioscience 3173
      Multipurpose buffer Tocris Bioscience 3173
      Reagents Tocris Bioscience 3173
  • Gas Chromatography

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: 1.543
Molar Refractivity: 56.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -2.67
ACD/LogD (pH 5.5): -5.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 179.8±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) =  -5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-015  (Modified Grain method)
    Subcooled liquid VP: 9.9E-013 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: -5.59 (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 :   7.37E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.537E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.59  (KowWin est)
  Log Kaw used:  -24.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6955
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7681  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3438
   Biowin6 (MITI Non-Linear Model):   0.2143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9198
 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):  1.32E-010 Pa (9.9E-013 mm Hg)
  Log Koa (Koawin est  ): 18.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E+004 
       Octanol/air (Koa) model:  2.09E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.5538 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.947 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: -5.59 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.229E+023  hours   (5.121E+021 days)
    Half-Life from Model Lake : 1.341E+024  hours   (5.586E+022 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       2.47e-013       1.89         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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