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1-[(Diphenylmethyl)sulfonyl]-3-methylbenzene
Cc1cccc(c1)S(=O)(=O)C(c2ccccc2)c3ccccc3
InChI=1S/C20H18O2S/c1-16-9-8-14-19(15-16)23(21,22)20(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,20H,1H3
PLZZZYLHSBGTSM-UHFFFAOYSA-N
CSID:195828, http://www.chemspider.com/Chemical-Structure.195828.html (accessed 19:11, Aug 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.22 (Adapted Stein & Brown method) Melting Pt (deg C): 174.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-008 (Modified Grain method) Subcooled liquid VP: 4.09E-007 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): 1.429 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29957 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.97E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.414E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -6.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9049 Biowin2 (Non-Linear Model) : 0.9312 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4558 (weeks-months) Biowin4 (Primary Survey Model) : 3.3238 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1003 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4023 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): 5.45E-005 Pa (4.09E-007 mm Hg) Log Koa (Koawin est ): 10.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.055 Octanol/air (Koa) model: 0.0189 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.665 Mackay model : 0.815 Octanol/air (Koa) model: 0.602 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.6082 E-12 cm3/molecule-sec Half-Life = 0.418 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.012 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.344E+005 Log Koc: 5.524 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 = 2.728 (BCF = 534.8) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 8.97E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.172E+005 hours (4883 days) Half-Life from Model Lake : 1.279E+006 hours (5.328E+004 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.116 10 1000 Water 11.9 900 1000 Soil 80.1 1.8e+003 1000 Sediment 7.94 8.1e+003 0 Persistence Time: 1.62e+003 hr
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