ChemSpider 2D Image | Thymol blue | C27H30O5S

Thymol blue

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

More details:

Featured data source

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

Thymol blue [Wiki]
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-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]
a-Hydroxy-a,a-bis(5-hydroxycarvacryl)-o-toluenesulfonic Acid g-Sultone

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

AIDS124079 [DBID]
AIDS-124079 [DBID]
BRN 0368036 [DBID]
e2 [DBID]
NSC 11238 [DBID]
NSC11238 [DBID]
ZINC03860919 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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:

 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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