ChemSpider 2D Image | 2-Methyl-5-phenyl-3-(3-sulfopropyl)benzoxazolium inner salt | C17H17NO4S

2-Methyl-5-phenyl-3-(3-sulfopropyl)benzoxazolium inner salt

  • Molecular FormulaC17H17NO4S
  • Average mass331.386 Da
  • Monoisotopic mass331.087830 Da
  • ChemSpider ID94971

More details:

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

266-175-2 [EINECS]
2-Methyl-5-phenyl-3-(3-sulfopropyl)benzoxazolium inner salt
3-(2-Methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)-1-propanesulfonate [ACD/IUPAC Name]
3-(2-Méthyl-5-phényl-1,3-benzoxazol-3-ium-3-yl)-1-propanesulfonate [French] [ACD/IUPAC Name]
3-(2-Methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)-1-propansulfonat [German] [ACD/IUPAC Name]
3-(2-Methyl-5-phenylbenzo[d]oxazol-3-ium-3-yl)propane-1-sulfonate
66142-15-2 [RN]
Benzoxazolium, 2-methyl-5-phenyl-3-(3-sulfopropyl)-, inner salt [ACD/Index Name]
MFCD00142941 [MDL number]
2-METHYL-5-PHENYL-3-(3-SULFONATOPROPYL)-1,3-BENZOXAZOL-3-IUM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

386081_ALDRICH [DBID]
AG-690/11353221 [DBID]
BAS 00107543 [DBID]
ZINC02057053 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 83 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-013  (Modified Grain method)
    Subcooled liquid VP: 4.41E-011 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):  78.54
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1565.4 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 :   3.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.910E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -10.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8804
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6044  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0213
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0030
 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):  5.88E-009 Pa (4.41E-011 mm Hg)
  Log Koa (Koawin est  ): 13.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  510 
       Octanol/air (Koa) model:  3.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3103 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.071 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    :  2.752E+004
      Log Koc:  4.440 

 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: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.854E+009  hours   (1.189E+008 days)
    Half-Life from Model Lake : 3.114E+010  hours   (1.297E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.0706          10.1         1000       
   Water     18.7            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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