Try beta.chemspider
2-{[4-Allyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
C=CCn1c(nnc1SCC(=O)Nc2ccc3c(c2)OCCO3)c4ccco4
InChI=1S/C19H18N4O4S/c1-2-7-23-18(15-4-3-8-25-15)21-22-19(23)28-12-17(24)20-13-5-6-14-16(11-13)27-10-9-26-14/h2-6,8,11H,1,7,9-10,12H2,(H,20,24)
SVTVCGUMXIRBHX-UHFFFAOYSA-N
CSID:576309, http://www.chemspider.com/Chemical-Structure.576309.html (accessed 21:54, Jun 15, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.61 (Adapted Stein & Brown method) Melting Pt (deg C): 255.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-013 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 262.8 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26299 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 : 1.70E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.481E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -14.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0733 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2471 (months ) Biowin4 (Primary Survey Model) : 3.4588 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1436 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1618 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): 1.63E-008 Pa (1.22E-010 mm Hg) Log Koa (Koawin est ): 15.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 184 Octanol/air (Koa) model: 643 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 = 339.3495 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.694 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.385000 E-17 cm3/molecule-sec Half-Life = 0.179 Days (at 7E11 mol/cm3) Half-Life = 4.308 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 1.774E+004 Log Koc: 4.249 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 = 0.270 (BCF = 1.863) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 1.7E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.875E+012 hours (2.864E+011 days) Half-Life from Model Lake : 7.5E+013 hours (3.125E+012 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 2.14e-005 0.643 1000 Water 39.4 1.44e+003 1000 Soil 60.5 2.88e+003 1000 Sediment 0.0906 1.3e+004 0 Persistence Time: 1.37e+003 hr
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