4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-isopropyl-5-methylphenol)
O=S2(=O)OC(c1ccccc12)(c3cc(c(O)cc3C)C(C)C)c4cc(c(O)cc4C)C(C)C CopyCopied
InChI=1S/C27H30O5S/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6/h7-16,28-29H,1-6H3 CopyCopied
PRZSXZWFJHEZBJ-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
Thymol blue [Wiki]
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'-(3H-2,1-Benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)phenol] S,S-Dioxide
5-19-03-00462 (Beilstein Handbook Reference) [Beilstein]
76-61-9 [RN]
a-Hydroxy-a,a-bis(5-hydroxycarvacryl)-o-toluenesulfonic Acid g-Sultone
phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[5-methyl-2-(1-methylethyl)-
18611-66-0 [RN]
200-973-3 [EINECS]
2877-93-2 [RN]
3,3-bis[4-hydroxy-2-methyl-5-(methylethyl)phenyl]benzo[c]1,2-oxathiolane-1,1-d ione
3,3-bis[4-hydroxy-2-methyl-5-(methylethyl)phenyl]benzo[c]1,2-oxathiolane-1,1-dione
3,3-bis[4-hydroxy-2-methyl-5-(methylethyl)phenyl]benzo[c]1,2-oxathiolene-1,1-dione
4-[3-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxobenzo[c]oxathiol-3-yl]-5-methyl-2-propan-2-ylphenol
62625-21-2 [RN]
Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-
Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)-, S,S-dioxide
Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide
ThymolBlue
THYMOLSULFONEPHTHALEIN
Thymolsulfophthalein
Thymolsulphonphthalein
Thymosulfonphthalein
百里酚蓝 [Chinese]
AIDS124079 [DBID]
AIDS-124079 [DBID]
BRN 0368036 [DBID]
NSC 11238 [DBID]
NSC11238 [DBID]
ZINC03860919 [DBID]
Data supplied by datasources and users.
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
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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