Try beta.chemspider
2-Methyl-9-[(4-methylphenyl)sulfonyl]-9H-xanthene
Cc1ccc(cc1)S(=O)(=O)C2c3ccccc3Oc4c2cc(cc4)C
InChI=1S/C21H18O3S/c1-14-7-10-16(11-8-14)25(22,23)21-17-5-3-4-6-19(17)24-20-12-9-15(2)13-18(20)21/h3-13,21H,1-2H3
FNVPLENSODOADJ-UHFFFAOYSA-N
CSID:2699009, http://www.chemspider.com/Chemical-Structure.2699009.html (accessed 05:07, Jul 4, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.45 (Adapted Stein & Brown method) Melting Pt (deg C): 206.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.76E-010 (Modified Grain method) Subcooled liquid VP: 5.69E-008 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): 0.01446 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019839 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.83E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.156E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -7.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.686 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8220 Biowin2 (Non-Linear Model) : 0.8077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2169 (months ) Biowin4 (Primary Survey Model) : 3.2822 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0284 Biowin6 (MITI Non-Linear Model): 0.0168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7461 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): 7.59E-006 Pa (5.69E-008 mm Hg) Log Koa (Koawin est ): 12.686 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.395 Octanol/air (Koa) model: 1.19 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.969 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.4898 E-12 cm3/molecule-sec Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.721 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.785E+005 Log Koc: 5.991 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 = 3.375 (BCF = 2370) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 9.83E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.115E+006 hours (4.646E+004 days) Half-Life from Model Lake : 1.216E+007 hours (5.068E+005 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 0.0409 7.44 1000 Water 5.57 1.44e+003 1000 Soil 62.9 2.88e+003 1000 Sediment 31.5 1.3e+004 0 Persistence Time: 3.34e+003 hr
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