Try beta.chemspider
1,1'-Sulfanediylbis(6-methyl-9H-xanthen-9-one)
O=C5c6ccc(cc6Oc4cccc(Sc2c1C(=O)c3c(Oc1ccc2)cc(cc3)C)c45)C
InChI=1S/C28H18O4S/c1-15-9-11-17-21(13-15)31-19-5-3-7-23(25(19)27(17)29)33-24-8-4-6-20-26(24)28(30)18-12-10-16(2)14-22(18)32-20/h3-14H,1-2H3
HSTHSCWJWBWTEH-UHFFFAOYSA-N
CSID:9125648, http://www.chemspider.com/Chemical-Structure.9125648.html (accessed 22:02, Jul 5, 2024)
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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 9.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.08 (Adapted Stein & Brown method) Melting Pt (deg C): 269.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-014 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 2.001e-006 log Kow used: 9.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5051e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.182E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.09 (KowWin est) Log Kaw used: -11.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9199 Biowin2 (Non-Linear Model) : 0.7951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8927 (months ) Biowin4 (Primary Survey Model) : 3.1705 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1793 Biowin6 (MITI Non-Linear Model): 0.0161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4804 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): 2.6E-009 Pa (1.95E-011 mm Hg) Log Koa (Koawin est ): 20.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+003 Octanol/air (Koa) model: 1.51E+008 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 = 81.5260 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.574 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.273E+006 Log Koc: 6.631 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 = 1.113 (BCF = 12.98) log Kow used: 9.09 (estimated) Volatilization from Water: Henry LC: 4.9E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.536E+010 hours (1.057E+009 days) Half-Life from Model Lake : 2.767E+011 hours (1.153E+010 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00682 3.15 1000 Water 1.2 1.44e+003 1000 Soil 39.4 2.88e+003 1000 Sediment 59.4 1.3e+004 0 Persistence Time: 5.82e+003 hr
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