ChemSpider 2D Image | 3-(2-Hydroxy-2-methyl-1,3-benzoxazol-3(2H)-yl)-1-propanesulfonic acid | C11H15NO5S

3-(2-Hydroxy-2-methyl-1,3-benzoxazol-3(2H)-yl)-1-propanesulfonic acid

  • Molecular FormulaC11H15NO5S
  • Average mass273.306 Da
  • Monoisotopic mass273.067108 Da
  • ChemSpider ID118168

More details:

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

3(2H)-Benzoxazolepropanesulfonic acid, 2-hydroxy-2-methyl- [ACD/Index Name]
3-(2-Hydroxy-2-methyl-1,3-benzoxazol-3(2H)-yl)-1-propanesulfonic acid [ACD/IUPAC Name]
3-(2-Hydroxy-2-methyl-1,3-benzoxazol-3(2H)-yl)-1-propansulfonsäure [German] [ACD/IUPAC Name]
Acide 3-(2-hydroxy-2-méthyl-1,3-benzoxazol-3(2H)-yl)-1-propanesulfonique [French] [ACD/IUPAC Name]
143413-71-2 [RN]
2-Hydroxy-2-methyl-3(2H)-benzoxazolepropanesulfonic acid
2-Hydroxy-2-methyl-3-(3'-sulfopropyl)benzoxazoline
3-(2-Hydroxy-2-methylbenzo[d]oxazol-3(2H)-yl)propane-1-sulfonic acid
Meroxazole

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.610
Molar Refractivity: 65.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.18
ACD/LogD (pH 5.5): -4.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 188.7±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) =  -0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-010  (Modified Grain method)
    Subcooled liquid VP: 5.63E-009 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):  1165
       log Kow used: -0.96 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.889E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (KowWin est)
  Log Kaw used:  -12.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4685
   Biowin2 (Non-Linear Model)     :   0.9861
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2628  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2586
   Biowin6 (MITI Non-Linear Model):   0.0633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7783
 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):  7.51E-007 Pa (5.63E-009 mm Hg)
  Log Koa (Koawin est  ): 11.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4 
       Octanol/air (Koa) model:  0.0671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.843 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.7729 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (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: -0.96 (estimated)

 Volatilization from Water:
    Henry LC:  9.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.877E+010  hours   (4.115E+009 days)
    Half-Life from Model Lake : 1.077E+012  hours   (4.489E+010 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       2.68e-005       1.82         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement