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2-Methyl-7-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}sulfonyl)-2,3-dihydro[1,4]thiazino[2,3,4-hi]indol-5(6H)-one
CC1CN2c3c(ccc(c3CC2=O)S(=O)(=O)N4CCN(CC4)c5cccc(c5)C(F)(F)F)S1
InChI=1S/C22H22F3N3O3S2/c1-14-13-28-20(29)12-17-19(6-5-18(32-14)21(17)28)33(30,31)27-9-7-26(8-10-27)16-4-2-3-15(11-16)22(23,24)25/h2-6,11,14H,7-10,12-13H2,1H3
BUKVLGSCBHQXOY-UHFFFAOYSA-N
CSID:20354765, http://www.chemspider.com/Chemical-Structure.20354765.html (accessed 20:13, May 1, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.18 (Adapted Stein & Brown method) Melting Pt (deg C): 262.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-013 (Modified Grain method) Subcooled liquid VP: 4.79E-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): 0.5032 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.074045 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.561E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -13.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.850 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0498 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2028 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7044 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5690 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1412 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): 6.39E-009 Pa (4.79E-011 mm Hg) Log Koa (Koawin est ): 16.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 470 Octanol/air (Koa) model: 1.74E+004 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 = 92.3456 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.390 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 : 6.078E+005 Log Koc: 5.784 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 = 2.157 (BCF = 143.6) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 1.77E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.378E+011 hours (3.074E+010 days) Half-Life from Model Lake : 8.049E+012 hours (3.354E+011 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.000103 2.78 1000 Water 4.42 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.863 3.89e+004 0 Persistence Time: 7.82e+003 hr
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