Try beta.chemspider
N-{4-Chloro-3-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]-5-oxo-2,5-dihydro-2-furanyl}benzamide
c1ccc(cc1)C(=O)NC2C(=C(C(=O)O2)Cl)n3cc(nn3)CO
InChI=1S/C14H11ClN4O4/c15-10-11(19-6-9(7-20)17-18-19)13(23-14(10)22)16-12(21)8-4-2-1-3-5-8/h1-6,13,20H,7H2,(H,16,21)
BFDLSHLXBHXSKG-UHFFFAOYSA-N
CSID:565843, http://www.chemspider.com/Chemical-Structure.565843.html (accessed 18:56, Jul 6, 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) = 0.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.48 (Adapted Stein & Brown method) Melting Pt (deg C): 245.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-015 (Modified Grain method) Subcooled liquid VP: 1.15E-012 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): 213.6 log Kow used: 0.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9741e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Halides Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.66E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.526E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.29 (KowWin est) Log Kaw used: -16.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.926 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1480 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5543 (weeks-months) Biowin4 (Primary Survey Model) : 3.8329 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3550 Biowin6 (MITI Non-Linear Model): 0.0486 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2359 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): 1.53E-010 Pa (1.15E-012 mm Hg) Log Koa (Koawin est ): 16.926 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+004 Octanol/air (Koa) model: 2.07E+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 = 27.1648 E-12 cm3/molecule-sec Half-Life = 0.394 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.725 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.951950 E-17 cm3/molecule-sec Half-Life = 0.587 Days (at 7E11 mol/cm3) Half-Life = 14.091 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 : 235.1 Log Koc: 2.371 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: 0.29 (estimated) Volatilization from Water: Henry LC: 5.66E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.893E+015 hours (7.885E+013 days) Half-Life from Model Lake : 2.065E+016 hours (8.602E+014 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 9.91e-006 5.66 1000 Water 45.2 900 1000 Soil 54.8 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 990 hr
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