ChemSpider 2D Image | 2-Oxo-1,3-benzoxathiol-6-yl phenyl carbonate | C14H8O5S

2-Oxo-1,3-benzoxathiol-6-yl phenyl carbonate

  • Molecular FormulaC14H8O5S
  • Average mass288.275 Da
  • Monoisotopic mass288.009247 Da
  • ChemSpider ID669450

More details:

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

2-Oxo-1,3-benzoxathiol-6-yl phenyl carbonate [ACD/IUPAC Name]
2-Oxo-1,3-benzoxathiol-6-yl-phenylcarbonat [German] [ACD/IUPAC Name]
Carbonate de 2-oxo-1,3-benzoxathiol-6-yle et de phényle [French] [ACD/IUPAC Name]
Carbonic acid, 2-oxo-1,3-benzoxathiol-6-yl phenyl ester [ACD/Index Name]
(2-oxo-1,3-benzoxathiol-6-yl) phenyl carbonate
301320-90-1 [RN]
c14h8o5s
Carbonic acid 2-oxo-benzo[1,3]oxathiol-6-yl ester phenyl ester
phenyl (2-oxobenzo[d]1,3-oxathiolen-6-yloxy)formate

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

A0324/0014844 [DBID]
ChemDiv2_000190 [DBID]
ZINC00241243 [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: 445.2±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 228.2±17.3 °C
    Index of Refraction: 1.661
    Molar Refractivity: 72.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 145.43
    ACD/KOC (pH 5.5): 1229.24
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 145.43
    ACD/KOC (pH 7.4): 1229.24
    Polar Surface Area: 87 Å2
    Polarizability: 28.6±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 195.1±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-008  (Modified Grain method)
    Subcooled liquid VP: 5.74E-007 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):  5.088
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.894E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -4.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7384
   Biowin2 (Non-Linear Model)     :   0.6713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0797
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2908
 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):  7.65E-005 Pa (5.74E-007 mm Hg)
  Log Koa (Koawin est  ): 8.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0392 
       Octanol/air (Koa) model:  5.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.586 
       Mackay model           :  0.758 
       Octanol/air (Koa) model:  0.00448 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1299 E-12 cm3/molecule-sec
      Half-Life =     2.590 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.672 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2415
      Log Koc:  3.383 

 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 = 2.411 (BCF = 257.7)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      851.4  hours   (35.47 days)
    Half-Life from Model Lake :       9430  hours   (392.9 days)

 Removal In Wastewater Treatment:
    Total removal:              31.96  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.58  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.547           62.2         1000       
   Water     13.1            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  3.4             8.1e+003     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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