Try beta.chemspider
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-{[4-methyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Cn1c(nnc1SCC(=O)Nc2ccc3c(c2)OCCO3)c4ccccn4
InChI=1S/C18H17N5O3S/c1-23-17(13-4-2-3-7-19-13)21-22-18(23)27-11-16(24)20-12-5-6-14-15(10-12)26-9-8-25-14/h2-7,10H,8-9,11H2,1H3,(H,20,24)
NNVDYPYKBCBNOQ-UHFFFAOYSA-N
CSID:576371, http://www.chemspider.com/Chemical-Structure.576371.html (accessed 12:08, 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) = -0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.86 (Adapted Stein & Brown method) Melting Pt (deg C): 256.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-013 (Modified Grain method) Subcooled liquid VP: 1E-010 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): 251.9 log Kow used: -0.14 (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: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.908E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.14 (KowWin est) Log Kaw used: -17.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.021 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0741 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0661 (months ) Biowin4 (Primary Survey Model) : 3.4618 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1918 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5011 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): 1.33E-008 Pa (1E-010 mm Hg) Log Koa (Koawin est ): 17.021 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 225 Octanol/air (Koa) model: 2.58E+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 = 242.5360 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs 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 : 9180 Log Koc: 3.963 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: -0.14 (estimated) Volatilization from Water: Henry LC: 1.69E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.784E+015 hours (2.827E+014 days) Half-Life from Model Lake : 7.4E+016 hours (3.084E+015 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 3.03e-008 0.882 1000 Water 49 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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