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Search term: MF = 'C_{16}H_{12}O_{6}S'
ChemSpider 2D Image | 2-Oxo-1,3-benzoxathiol-6-yl 2,6-dimethoxybenzoate | C16H12O6S

2-Oxo-1,3-benzoxathiol-6-yl 2,6-dimethoxybenzoate

  • Molecular FormulaC16H12O6S
  • Average mass332.328 Da
  • Monoisotopic mass332.035461 Da
  • ChemSpider ID3501908

More details:

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

2,6-Diméthoxybenzoate de 2-oxo-1,3-benzoxathiol-6-yle [French] [ACD/IUPAC Name]
2-Oxo-1,3-benzoxathiol-6-yl 2,6-dimethoxybenzoate [ACD/IUPAC Name]
2-Oxo-1,3-benzoxathiol-6-yl-2,6-dimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2,6-dimethoxy-, 2-oxo-1,3-benzoxathiol-6-yl ester [ACD/Index Name]

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

EU-0066010 [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: 546.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 289.0±20.9 °C
Index of Refraction: 1.628
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 226.38
ACD/KOC (pH 5.5): 1687.30
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 226.38
ACD/KOC (pH 7.4): 1687.30
Polar Surface Area: 96 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 237.0±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):  473.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-009  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  2.805
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.024E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -7.598  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0273
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7515  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5078
   Biowin6 (MITI Non-Linear Model):   0.2285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6322
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (Koawin est  ): 11.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  0.107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  549.3
      Log Koc:  2.740 

 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 = 257.6)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.73E+006  hours   (7.208E+004 days)
    Half-Life from Model Lake : 1.887E+007  hours   (7.863E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.0238          1.27         1000       
   Water     13.6            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  3.51            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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