Try beta.chemspider
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-piperidinecarboxamide
c1cc2c(cc1S(=O)(=O)N3CCC(CC3)C(=O)Nc4nn5cnnc5s4)OCCO2
InChI=1S/C17H18N6O5S2/c24-15(19-16-21-23-10-18-20-17(23)29-16)11-3-5-22(6-4-11)30(25,26)12-1-2-13-14(9-12)28-8-7-27-13/h1-2,9-11H,3-8H2,(H,19,21,24)
HWMFDNUCWPGKRW-UHFFFAOYSA-N
CSID:11725182, http://www.chemspider.com/Chemical-Structure.11725182.html (accessed 02:38, Apr 30, 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) = 0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.72 (Adapted Stein & Brown method) Melting Pt (deg C): 298.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-016 (Modified Grain method) Subcooled liquid VP: 4.28E-013 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): 4.356 log Kow used: 0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28912 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.06E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.142E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.12 (KowWin est) Log Kaw used: -20.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.602 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5273 Biowin2 (Non-Linear Model) : 0.1310 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0804 (months ) Biowin4 (Primary Survey Model) : 3.4691 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1441 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8734 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): 5.71E-011 Pa (4.28E-013 mm Hg) Log Koa (Koawin est ): 20.602 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.26E+004 Octanol/air (Koa) model: 9.82E+007 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 = 91.1214 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.409 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 : 2637 Log Koc: 3.421 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 = 0.500 (BCF = 3.162) log Kow used: 0.12 (estimated) Volatilization from Water: Henry LC: 8.06E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.544E+019 hours (6.431E+017 days) Half-Life from Model Lake : 1.684E+020 hours (7.016E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.33e-009 2.82 1000 Water 48.6 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 1.19e+003 hr
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