ChemSpider 2D Image | 5-Hydroxy-7-p-tolyl-benzo[1,3]oxathiol-2-one | C14H10O3S

5-Hydroxy-7-p-tolyl-benzo[1,3]oxathiol-2-one

  • Molecular FormulaC14H10O3S
  • Average mass258.292 Da
  • Monoisotopic mass258.035065 Da
  • ChemSpider ID635533

More details:

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

1,3-Benzoxathiol-2-one, 5-hydroxy-7-(4-methylphenyl)- [ACD/Index Name]
5-Hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-on [German] [ACD/IUPAC Name]
5-Hydroxy-7-(4-methylphenyl)-1,3-benzoxathiol-2-one [ACD/IUPAC Name]
5-Hydroxy-7-(4-méthylphényl)-1,3-benzoxathiol-2-one [French] [ACD/IUPAC Name]
5-Hydroxy-7-p-tolyl-benzo[1,3]oxathiol-2-one
327078-57-9 [RN]
5-hydroxy-7-(4-methylphenyl)-2H-1,3-benzoxathiol-2-one
5-hydroxy-7-(4-methylphenyl)benzo[d]1,3-oxathiolan-2-one
5-hydroxy-7-(p-tolyl)benzo[d][1,3]oxathiol-2-one
MFCD01829109 [MDL number]

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

BAS 01398976 [DBID]
ZINC00137435 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 496.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 254.1±31.5 °C
    Index of Refraction: 1.684
    Molar Refractivity: 70.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 524.34
    ACD/KOC (pH 5.5): 3076.90
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 468.28
    ACD/KOC (pH 7.4): 2747.95
    Polar Surface Area: 72 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 59.8±3.0 dyne/cm
    Molar Volume: 185.5±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 8.67E-008 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):  32.42
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.846 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.002E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -7.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7951
   Biowin2 (Non-Linear Model)     :   0.6956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6099  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0987
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0275
 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):  1.16E-005 Pa (8.67E-008 mm Hg)
  Log Koa (Koawin est  ): 11.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  0.0879 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1991 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.03E+004
      Log Koc:  4.013 

 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 = 2.363 (BCF = 230.5)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.441E+006  hours   (6.004E+004 days)
    Half-Life from Model Lake : 1.572E+007  hours   (6.55E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.0493          7.97         1000       
   Water     11.9            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  2.69            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement