Try beta.chemspider
{4-[3-(Butylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxyphenoxy}acetic acid
CCCCSc1nc2c(nn1)-c3ccccc3NC(O2)c4ccc(c(c4)OCC)OCC(=O)O
InChI=1S/C24H26N4O5S/c1-3-5-12-34-24-26-23-21(27-28-24)16-8-6-7-9-17(16)25-22(33-23)15-10-11-18(32-14-20(29)30)19(13-15)31-4-2/h6-11,13,22,25H,3-5,12,14H2,1-2H3,(H,29,30)
UVUZJTSLPMJKTR-UHFFFAOYSA-N
CSID:4918331, http://www.chemspider.com/Chemical-Structure.4918331.html (accessed 10:40, May 13, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.32 (Adapted Stein & Brown method) Melting Pt (deg C): 283.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-015 (Modified Grain method) Subcooled liquid VP: 3.11E-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): 0.02762 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13383 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.747E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -15.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1398 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2355 (months ) Biowin4 (Primary Survey Model) : 3.7895 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0583 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1380 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): 4.15E-010 Pa (3.11E-012 mm Hg) Log Koa (Koawin est ): 21.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.23E+003 Octanol/air (Koa) model: 2.79E+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 = 270.1284 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.509 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 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 : 985.5 Log Koc: 2.994 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 = 0.750 (BCF = 5.623) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 3.92E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.281E+014 hours (1.367E+013 days) Half-Life from Model Lake : 3.579E+015 hours (1.491E+014 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 8.1e-006 0.697 1000 Water 5.08 1.44e+003 1000 Soil 68 2.88e+003 1000 Sediment 26.9 1.3e+004 0 Persistence Time: 3.87e+003 hr
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