ChemSpider 2D Image | {[(3-Isopropyl-1,2-oxazol-5-yl)methyl]sulfonyl}acetic acid | C9H13NO5S

{[(3-Isopropyl-1,2-oxazol-5-yl)methyl]sulfonyl}acetic acid

  • Molecular FormulaC9H13NO5S
  • Average mass247.268 Da
  • Monoisotopic mass247.051437 Da
  • ChemSpider ID21267272

More details:

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

{[(3-Isopropyl-1,2-oxazol-5-yl)methyl]sulfonyl}acetic acid [ACD/IUPAC Name]
{[(3-Isopropyl-1,2-oxazol-5-yl)methyl]sulfonyl}essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[[3-(1-methylethyl)-5-isoxazolyl]methyl]sulfonyl]- [ACD/Index Name]
Acide {[(3-isopropyl-1,2-oxazol-5-yl)méthyl]sulfonyl}acétique [French] [ACD/IUPAC Name]
({[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}sulfonyl)acetic acid
{[(3-isopropylisoxazol-5-yl)methyl]sulfonyl}acetic acid
2-({[3-(methylethyl)isoxazol-5-yl]methyl}sulfonyl)acetic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 521.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 269.2±30.1 °C
Index of Refraction: 1.524
Molar Refractivity: 55.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): -2.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 180.5±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-007  (Modified Grain method)
    Subcooled liquid VP: 1.68E-005 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):  162
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2852e+005 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 :   7.67E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.388E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -11.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7572
   Biowin2 (Non-Linear Model)     :   0.6721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9425  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8080  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1507
   Biowin6 (MITI Non-Linear Model):   0.0600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7056
 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):  0.00224 Pa (1.68E-005 mm Hg)
  Log Koa (Koawin est  ): 13.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  4.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0461 
       Mackay model           :  0.0968 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.1902 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.41
      Log Koc:  1.759 

 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: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+010  hours   (5.001E+008 days)
    Half-Life from Model Lake : 1.309E+011  hours   (5.456E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.62e-006       3.71         1000       
   Water     25.4            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 684 hr

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