Try beta.chemspider
N-[(4,6-Dimethoxy-2-pyrimidinyl)carbamoyl]-2-(ethylsulfonyl)imidazo[1,2-a]pyridine-3-sulfonamide
CCS(=O)(=O)c1c(n2ccccc2n1)S(=O)(=O)NC(=O)Nc3nc(cc(n3)OC)OC
InChI=1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)
RBSXHDIPCIWOMG-UHFFFAOYSA-N
CSID:77941, http://www.chemspider.com/Chemical-Structure.77941.html (accessed 16:49, Apr 26, 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) = 0.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 725.00 (Adapted Stein & Brown method) Melting Pt (deg C): 317.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.88E-016 (Modified Grain method) MP (exp database): 201.4 deg C VP (exp database): 6.61E-10 mm Hg at 25 deg C Subcooled liquid VP: 3.67E-008 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 14.16 log Kow used: 0.99 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 18 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997); pH 5 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 84.04 mg/L Wat Sol (Exper. database match) = 18.00 Exper. Ref: TOMLIN,C (1997); pH 5 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-020 atm-m3/mole Group Method: Incomplete Exper Database: 2.28E-11 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.133E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.99 (KowWin est) Log Kaw used: -9.031 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.021 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7874 Biowin2 (Non-Linear Model) : 0.6952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0432 (months ) Biowin4 (Primary Survey Model) : 3.3232 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2053 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5022 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): 4.89E-006 Pa (3.67E-008 mm Hg) Log Koa (Koawin est ): 10.021 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.613 Octanol/air (Koa) model: 0.00258 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 0.171 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.7572 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.606 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.03 Log Koc: 1.580 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: 0.99 (estimated) Volatilization from Water: Henry LC: 2.28E-011 atm-m3/mole (Henry experimental database) Half-Life from Model River: 5.57E+007 hours (2.321E+006 days) Half-Life from Model Lake : 6.076E+008 hours (2.532E+007 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.0684 1.21 1000 Water 49.7 1.44e+003 1000 Soil 50.1 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 797 hr
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