Try beta.chemspider
4-Amino-N~5~-(2,3-dihydro-1,4-benzodioxin-6-yl)-N~5~-{1-[(2-methyl-2-propanyl)amino]-1-oxo-2-pentanyl}-1,2-thiazole-3,5-dicarboxamide
CCCC(C(=O)NC(C)(C)C)N(c1ccc2c(c1)OCCO2)C(=O)c3c(c(ns3)C(=O)N)N
InChI=1S/C22H29N5O5S/c1-5-6-13(20(29)25-22(2,3)4)27(12-7-8-14-15(11-12)32-10-9-31-14)21(30)18-16(23)17(19(24)28)26-33-18/h7-8,11,13H,5-6,9-10,23H2,1-4H3,(H2,24,28)(H,25,29)
GOBDHOJLGGXAIZ-UHFFFAOYSA-N
CSID:2429959, http://www.chemspider.com/Chemical-Structure.2429959.html (accessed 07:25, May 22, 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) = -0.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 739.90 (Adapted Stein & Brown method) Melting Pt (deg C): 324.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.82E-018 (Modified Grain method) Subcooled liquid VP: 1.41E-014 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): 193.7 log Kow used: -0.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.880E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.69 (KowWin est) Log Kaw used: -21.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0392 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6212 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4966 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3021 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8868 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): 1.88E-012 Pa (1.41E-014 mm Hg) Log Koa (Koawin est ): 21.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+006 Octanol/air (Koa) model: 3.24E+008 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 = 268.2292 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.711 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs 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 : 59.48 Log Koc: 1.774 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: -0.69 (estimated) Volatilization from Water: Henry LC: 3.78E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.378E+020 hours (1.407E+019 days) Half-Life from Model Lake : 3.685E+021 hours (1.535E+020 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 5.73e-009 0.811 1000 Water 53.8 4.32e+003 1000 Soil 46.1 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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