Try beta.chemspider
- 1 of 1 defined stereocentres
(3R)-2-[(4-Methylphenyl)sulfonyl]-3-phenyl-2,3-dihydro-1,2-benzothiazole
O=S(=O)(N2Sc1ccccc1[C@H]2c3ccccc3)c4ccc(cc4)C
InChI=1S/C20H17NO2S2/c1-15-11-13-17(14-12-15)25(22,23)21-20(16-7-3-2-4-8-16)18-9-5-6-10-19(18)24-21/h2-14,20H,1H3/t20-/m1/s1
XKMODKOUKFLQHZ-HXUWFJFHSA-N
CSID:9698299, http://www.chemspider.com/Chemical-Structure.9698299.html (accessed 13:29, Jul 3, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.74 (Adapted Stein & Brown method) Melting Pt (deg C): 216.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-010 (Modified Grain method) Subcooled liquid VP: 1.75E-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): 0.9002 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.045988 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.594E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -6.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7554 Biowin2 (Non-Linear Model) : 0.5416 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3342 (weeks-months) Biowin4 (Primary Survey Model) : 3.2539 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2426 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5250 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): 2.33E-006 Pa (1.75E-008 mm Hg) Log Koa (Koawin est ): 10.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29 Octanol/air (Koa) model: 0.00676 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 0.351 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.5243 E-12 cm3/molecule-sec Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.946 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.041E+006 Log Koc: 6.017 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 = 2.665 (BCF = 461.9) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 2.08E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.396E+004 hours (2248 days) Half-Life from Model Lake : 5.888E+005 hours (2.453E+004 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.192 7.89 1000 Water 13.9 900 1000 Soil 78.1 1.8e+003 1000 Sediment 7.76 8.1e+003 0 Persistence Time: 1.35e+003 hr
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