ChemSpider 2D Image | Thymol blue | C27H30O5S

Thymol blue

  • Molecular FormulaC27H30O5S
  • Average mass466.589 Da
  • Monoisotopic mass466.181396 Da
  • ChemSpider ID59008

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Thymol blue [Wiki]
200-973-3 [EINECS]
4,4'-(1,1-Dioxido-3H-2,1-benzoxathiol-3,3-diyl)bis(2-isopropyl-5-methylphenol) [German] [ACD/IUPAC Name]
4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-isopropyl-5-methylphenol) [ACD/IUPAC Name]
4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis[5-methyl-2-(propan-2-yl)phenol]
4,4'-(1,1-Dioxydo-3H-2,1-benzoxathiole-3,3-diyl)bis(2-isopropyl-5-méthylphénol) [French] [ACD/IUPAC Name]
4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)phenol] S,S-Dioxide
5-19-03-00462 [Beilstein]
5-19-03-00462 (Beilstein Handbook Reference) [Beilstein]
76-61-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

368036 [DBID]
AIDS124079 [DBID]
AIDS-124079 [DBID]
BRN 0368036 [DBID]
e2 [DBID]
NSC 11238 [DBID]
NSC11238 [DBID]
ZINC03860919 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      brown to green powder or crystals OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Dust may form an explosive mixture with air.Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Safety:

      22 Alfa Aesar B21370
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21370
      Minimize exposure. Do not inhale dust. OU Chemical Safety Data (No longer updated) More details

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

Density: 1.3±0.1 g/cm3
Boiling Point: 580.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 304.9±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 129.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 6.08
ACD/BCF (pH 5.5): 24705.69
ACD/KOC (pH 5.5): 48488.25
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 20479.37
ACD/KOC (pH 7.4): 40193.52
Polar Surface Area: 92 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 372.5±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) =  7.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-015  (Modified Grain method)
    MP  (exp database):  223 dec deg C
    Subcooled liquid VP: 3.8E-013 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):  0.003076
       log Kow used: 7.21 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  110 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028205 mg/L
    Wat Sol (Exper. database match) =  110.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.60E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.768E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.21  (KowWin est)
  Log Kaw used:  -14.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7918
   Biowin2 (Non-Linear Model)     :   0.2289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7693  (months      )
   Biowin4 (Primary Survey Model) :   2.8264  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3491
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3247
 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):  5.07E-011 Pa (3.8E-013 mm Hg)
  Log Koa (Koawin est  ): 21.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E+004 
       Octanol/air (Koa) model:  1.01E+009 
   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 = 205.1011 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 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    :  8.126E+007
      Log Koc:  7.910 

 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 = 4.518 (BCF = 3.295e+004)
       log Kow used: 7.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.6E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.317E+013  hours   (5.489E+011 days)
    Half-Life from Model Lake : 1.437E+014  hours   (5.988E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00029         1.25         1000       
   Water     1.24            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  56.3            1.3e+004     0          
     Persistence Time: 6.12e+003 hr




                    

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