Try beta.chemspider
1-[6-(2-Ethoxy-1-naphthyl)-3-(ethylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]-1-propanone
CCC(=O)N1c2ccccc2-c3c(nc(nn3)SCC)OC1c4c5ccccc5ccc4OCC
InChI=1S/C27H26N4O3S/c1-4-22(32)31-20-14-10-9-13-19(20)24-25(28-27(30-29-24)35-6-3)34-26(31)23-18-12-8-7-11-17(18)15-16-21(23)33-5-2/h7-16,26H,4-6H2,1-3H3
QDAGGHWJFVHLEM-UHFFFAOYSA-N
CSID:4921417, http://www.chemspider.com/Chemical-Structure.4921417.html (accessed 00:49, Jul 7, 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) = 6.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.08 (Adapted Stein & Brown method) Melting Pt (deg C): 284.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-015 (Modified Grain method) Subcooled liquid VP: 2.97E-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): 0.0005822 log Kow used: 6.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0025203 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 : 2.80E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.410E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.73 (KowWin est) Log Kaw used: -12.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2688 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7025 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3657 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2361 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8930 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): 3.96E-010 Pa (2.97E-012 mm Hg) Log Koa (Koawin est ): 19.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.58E+003 Octanol/air (Koa) model: 1.15E+007 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 = 240.9556 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 Hrs 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 : 7.599E+004 Log Koc: 4.881 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 = 4.479 (BCF = 3.011e+004) log Kow used: 6.73 (estimated) Volatilization from Water: Henry LC: 2.8E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.613E+011 hours (1.922E+010 days) Half-Life from Model Lake : 5.032E+012 hours (2.097E+011 days) Removal In Wastewater Treatment: Total removal: 93.68 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 0.0011 0.757 1000 Water 0.785 4.32e+003 1000 Soil 50.2 8.64e+003 1000 Sediment 49 3.89e+004 0 Persistence Time: 1.28e+004 hr
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