ChemSpider 2D Image | 2-Oxo-1,3-benzoxathiol-5-yl acetate | C9H6O4S

2-Oxo-1,3-benzoxathiol-5-yl acetate

  • Molecular FormulaC9H6O4S
  • Average mass210.206 Da
  • Monoisotopic mass209.998672 Da
  • ChemSpider ID469414

More details:

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

1,3-Benzoxathiol-2-one, 5-(acetyloxy)- [ACD/Index Name]
2-Oxo-1,3-benzoxathiol-5-yl acetate [ACD/IUPAC Name]
2-Oxo-1,3-benzoxathiol-5-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-oxo-1,3-benzoxathiol-5-yle [French] [ACD/IUPAC Name]
(2-oxo-1,3-benzoxathiol-5-yl) acetate
2-ACETOXY-2-BENZTHIOXOLONE
2-oxo-2H-1,3-benzoxathiol-5-yl acetate
2-oxobenzo[3,4-d]1,3-oxathiolen-5-yl acetate
82531-06-4 [RN]
AC1LBNOV
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-262/36606012 [DBID]
BAS 00584433 [DBID]
EU-0040607 [DBID]
ZINC00103064 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 363.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 187.3±16.5 °C
Index of Refraction: 1.622
Molar Refractivity: 50.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.28
ACD/KOC (pH 5.5): 300.02
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.28
ACD/KOC (pH 7.4): 300.02
Polar Surface Area: 78 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 143.2±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000108 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):  330.3
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  595.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -4.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8217
   Biowin2 (Non-Linear Model)     :   0.9838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8749  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7734  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4556
   Biowin6 (MITI Non-Linear Model):   0.3281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6421
 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):  0.0144 Pa (0.000108 mm Hg)
  Log Koa (Koawin est  ): 6.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000208 
       Octanol/air (Koa) model:  1.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00747 
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.000142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9720 E-12 cm3/molecule-sec
      Half-Life =     5.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    65.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.6
      Log Koc:  1.649 

 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 = 1.166 (BCF = 14.65)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      954.2  hours   (39.76 days)
    Half-Life from Model Lake : 1.053E+004  hours   (438.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.52            130          1000       
   Water     25.3            360          1000       
   Soil      71              720          1000       
   Sediment  0.156           3.24e+003    0          
     Persistence Time: 509 hr

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