ChemSpider 2D Image | 2,2'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(5-methylphenol) | C21H18O5S

2,2'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(5-methylphenol)

  • Molecular FormulaC21H18O5S
  • Average mass382.430 Da
  • Monoisotopic mass382.087494 Da
  • ChemSpider ID9660677

More details:

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

2,2'-(1,1-Dioxido-3H-2,1-benzoxathiol-3,3-diyl)bis(5-methylphenol) [German] [ACD/IUPAC Name]
2,2'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(5-methylphenol) [ACD/IUPAC Name]
2,2'-(1,1-Dioxydo-3H-2,1-benzoxathiole-3,3-diyl)bis(5-méthylphénol) [French] [ACD/IUPAC Name]
928715-39-3 [RN]
Phenol, 2,2'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl- [ACD/Index Name]
4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(3-methylphenol) [ACD/IUPAC Name]
m-Cresol Purple
M-CRESOLSULFONEPHTHALEIN
m-Cresolsulfonphthalein
MFCD00005871 [MDL number]

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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 559.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 292.2±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 101.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 458.44
ACD/KOC (pH 5.5): 2795.60
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 438.17
ACD/KOC (pH 7.4): 2672.00
Polar Surface Area: 92 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 272.4±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-014  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  3.171
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.492E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -14.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7225
   Biowin2 (Non-Linear Model)     :   0.2362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1050  (months      )
   Biowin4 (Primary Survey Model) :   3.0849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0644
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0345
 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):  2.4E-009 Pa (1.8E-011 mm Hg)
  Log Koa (Koawin est  ): 19.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+003 
       Octanol/air (Koa) model:  4.72E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5520 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.197E+006
      Log Koc:  6.505 

 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 = 2.162 (BCF = 145.2)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.508E+013  hours   (1.878E+012 days)
    Half-Life from Model Lake : 4.918E+014  hours   (2.049E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       8.94e-006       1.28         1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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