ChemSpider 2D Image | Phenol red | C19H14O5S

Phenol red

  • Molecular FormulaC19H14O5S
  • Average mass354.376 Da
  • Monoisotopic mass354.056183 Da
  • ChemSpider ID4602

More details:






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

Phenolsulphonphthalein
143-74-8 [RN]
205-609-7 [EINECS]
3,3-bis(p-hydroxyphenyl)-3h-2,1-benzoxathiole 1,1-dioxide
4,4'-(1,1-Dioxido-3H-2,1-benzoxathiol-3,3-diyl)diphenol [German] [ACD/IUPAC Name]
4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)diphenol [ACD/IUPAC Name]
4,4'-(1,1-Dioxydo-3H-2,1-benzoxathiole-3,3-diyl)diphénol [French] [ACD/IUPAC Name]
4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bisphenol S,S-Dioxide
a-Hydroxy-a,a-bis(p-hydroxyphenyl)-o-toluenesulfonic Acid g-Sultone
MFCD00003552 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

I6G9Y0J1OJ [DBID]
SJ7490000 [DBID]
114529_SIAL [DBID]
32661_RIEDEL [DBID]
AIDS030503 [DBID]
AIDS-030503 [DBID]
BAS 00510416 [DBID]
BRN 0326470 [DBID]
C12600 [DBID]
D010637 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Red to brown powder Chemodex P0026
    • Safety:

      26 Alfa Aesar B21710
      26-37 Alfa Aesar 16294
      36/37/38 Alfa Aesar B21710, 16294
      GHS07 Biosynth P-2800, P-2801
      H315; H319; H335 Biosynth P-2800, P-2801
      H315; H335; H319 Biosynth P-2800, P-2801
      H315-H319-H335 Alfa Aesar B21710
      IRRITANT Alfa Aesar B21710, 16294
      P261; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth P-2800, P-2801
      P261; P305+P351+P338; P304+P340; P302+P352; P312; P280 Biosynth P-2800, P-2801
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21710
      Warning Alfa Aesar B21710
      Warning Biosynth P-2800, P-2801
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B21710
      Xi Abblis Chemicals AB1002060
    • Target Organs:

      Others TargetMol T0347
    • Chemical Class:

      3<element>H</element>-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxyphenyl groups. A pH indicator changing colour from yellow below pH 6. 8 to bright pink above pH 8.2, it is commonly used as an indicator in cell cultures and in home swimming pool test kits. It is also used in the (now infrequently performed) phenolsulfonphthalein (PSP) test for estimation of overall blood flow through the kidney. ChEBI CHEBI:31991
      3H-2,1-Benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 4-hydroxyphenyl groups. A pH indicator changing colour from yellow below pH 6.; 8 to bright pink above pH 8.2, it is commonly used as an indicator in cell cultures and in home swimming pool test kits. It is also used in the (now infrequently performed) phenolsulfonphthalein (PSP) test for estimat ion of overall blood flow through the kidney. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31991
    • Bio Activity:

      Others TargetMol T0347

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

Density: 1.5±0.1 g/cm3
Boiling Point: 562.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 294.2±30.1 °C
Index of Refraction: 1.697
Molar Refractivity: 92.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.03
ACD/KOC (pH 5.5): 1170.47
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 101.84
ACD/KOC (pH 7.4): 876.32
Polar Surface Area: 92 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 239.8±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) =  3.21
    Log Kow (Exper. database match) =  3.02
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-013  (Modified Grain method)
    MP  (exp database):  >300 deg C
    Subcooled liquid VP: 8.79E-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):  58.41
       log Kow used: 3.02 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.965E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (exp database)
  Log Kaw used:  -15.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6265
   Biowin2 (Non-Linear Model)     :   0.1268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0475
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4819
 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):  1.17E-008 Pa (8.79E-011 mm Hg)
  Log Koa (Koawin est  ): 18.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  256 
       Octanol/air (Koa) model:  3.02E+005 
   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 =  81.1616 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.581 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    :  1.17E+006
      Log Koc:  6.068 

 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 = 1.625 (BCF = 42.21)
       log Kow used: 3.02 (expkow database)

 Volatilization from Water:
    Henry LC:  2.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.299E+013  hours   (2.208E+012 days)
    Half-Life from Model Lake : 5.781E+014  hours   (2.409E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       2.39e-006       3.16         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.304           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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