ChemSpider 2D Image | (2R)-2-Hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]-1-propanesulfonic acid | C9H20N2O5S

(2R)-2-Hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]-1-propanesulfonic acid

  • Molecular FormulaC9H20N2O5S
  • Average mass268.331 Da
  • Monoisotopic mass268.109283 Da
  • ChemSpider ID5360947
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-Hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]-1-propanesulfonic acid [ACD/IUPAC Name]
(2R)-2-Hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]-1-propansulfonsäure [German] [ACD/IUPAC Name]
(2r)-2-Hydroxy-3-[4-(2-Hydroxyethyl)piperazin-1-Yl]propane-1-Sulfonic Acid
1-Piperazinepropanesulfonic acid, β-hydroxy-4-(2-hydroxyethyl)-, (βR)- [ACD/Index Name]
Acide (2R)-2-hydroxy-3-[4-(2-hydroxyéthyl)-1-pipérazinyl]-1-propanesulfonique [French] [ACD/IUPAC Name]
250

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: 1.561
Molar Refractivity: 62.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -2.59
ACD/LogD (pH 5.5): -5.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 194.2±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) =  -4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
    Subcooled liquid VP: 6.72E-010 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: -4.71 (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 :   5.67E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.378E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.71  (KowWin est)
  Log Kaw used:  -18.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6351
   Biowin2 (Non-Linear Model)     :   0.9786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2924
   Biowin6 (MITI Non-Linear Model):   0.0889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5900
 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):  8.96E-008 Pa (6.72E-010 mm Hg)
  Log Koa (Koawin est  ): 13.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.5 
       Octanol/air (Koa) model:  20.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.9664 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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: -4.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.691E+017  hours   (7.048E+015 days)
    Half-Life from Model Lake : 1.845E+018  hours   (7.689E+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       1.33e-010       1.21         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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