Try beta.chemspider
- Double-bond stereo
1-(2-Thienylsulfonyl)-N-[(2E)-3,4,7-trimethyl-1,3-benzothiazol-2(3H)-ylidene]-4-piperidinecarboxamide
Cc1ccc(c2c1n(/c(=N\C(=O)C3CCN(CC3)S(=O)(=O)c4cccs4)/s2)C)C
InChI=1S/C20H23N3O3S3/c1-13-6-7-14(2)18-17(13)22(3)20(28-18)21-19(24)15-8-10-23(11-9-15)29(25,26)16-5-4-12-27-16/h4-7,12,15H,8-11H2,1-3H3/b21-20+
NKLODWFLXPLCIR-QZQOTICOSA-N
CSID:18446403, http://www.chemspider.com/Chemical-Structure.18446403.html (accessed 13:27, Aug 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.78 (Adapted Stein & Brown method) Melting Pt (deg C): 259.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-013 (Modified Grain method) Subcooled liquid VP: 7.04E-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): 0.5172 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1297 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.185E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -13.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.257 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6428 Biowin2 (Non-Linear Model) : 0.0978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0559 (months ) Biowin4 (Primary Survey Model) : 3.0620 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4097 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9048 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): 9.39E-009 Pa (7.04E-011 mm Hg) Log Koa (Koawin est ): 17.257 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 320 Octanol/air (Koa) model: 4.44E+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 = 234.0669 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.548 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 : 6.021E+005 Log Koc: 5.780 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 = 2.422 (BCF = 263.9) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 1.52E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.167E+011 hours (3.403E+010 days) Half-Life from Model Lake : 8.91E+012 hours (3.712E+011 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.000158 1.1 1000 Water 8.45 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.86 1.3e+004 0 Persistence Time: 2.93e+003 hr
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