Try beta.chemspider
[4-(4-Fluorophenyl)-1-piperazinyl][5-(4-methoxyphenyl)-2-methyl-1,1-dioxido-2H-1,2,6-thiadiazin-3-yl]methanone
CN1C(=CC(=NS1(=O)=O)c2ccc(cc2)OC)C(=O)N3CCN(CC3)c4ccc(cc4)F
InChI=1S/C22H23FN4O4S/c1-25-21(15-20(24-32(25,29)30)16-3-9-19(31-2)10-4-16)22(28)27-13-11-26(12-14-27)18-7-5-17(23)6-8-18/h3-10,15H,11-14H2,1-2H3
LHJNPMYYSQALGX-UHFFFAOYSA-N
CSID:20331728, http://www.chemspider.com/Chemical-Structure.20331728.html (accessed 05:08, Jun 13, 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) = 6.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.14 (Adapted Stein & Brown method) Melting Pt (deg C): 257.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-013 (Modified Grain method) Subcooled liquid VP: 9.3E-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): 0.003751 log Kow used: 6.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6907 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.327E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.49 (KowWin est) Log Kaw used: -12.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1439 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4119 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1942 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2459 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1048 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): 1.24E-008 Pa (9.3E-011 mm Hg) Log Koa (Koawin est ): 19.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 242 Octanol/air (Koa) model: 5.93E+006 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 = 141.3969 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.908 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 7.439E+004 Log Koc: 4.871 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 = 4.300 (BCF = 1.995e+004) log Kow used: 6.49 (estimated) Volatilization from Water: Henry LC: 3.13E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.005E+011 hours (1.669E+010 days) Half-Life from Model Lake : 4.37E+012 hours (1.821E+011 days) Removal In Wastewater Treatment: Total removal: 93.42 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.65 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 5.02e-005 1.79 1000 Water 0.813 4.32e+003 1000 Soil 55.5 8.64e+003 1000 Sediment 43.7 3.89e+004 0 Persistence Time: 1.41e+004 hr
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