Try beta.chemspider
1-[6-(2-Butoxy-1-naphthyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanone
CCCCOc1ccc2ccccc2c1C3N(c4ccccc4-c5c(nc(nn5)SC)O3)C(=O)C
InChI=1S/C27H26N4O3S/c1-4-5-16-33-22-15-14-18-10-6-7-11-19(18)23(22)26-31(17(2)32)21-13-9-8-12-20(21)24-25(34-26)28-27(35-3)30-29-24/h6-15,26H,4-5,16H2,1-3H3
FJFSVXFUNXZDJM-UHFFFAOYSA-N
CSID:4922760, http://www.chemspider.com/Chemical-Structure.4922760.html (accessed 00:01, 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) : 0.3772 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0008 (months ) Biowin4 (Primary Survey Model) : 3.6348 (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): -1.2107 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 = 239.6064 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.536 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 : 7.253E+004 Log Koc: 4.861 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 0.00261 0.76 1000 Water 1.52 1.44e+003 1000 Soil 39.8 2.88e+003 1000 Sediment 58.7 1.3e+004 0 Persistence Time: 5.39e+003 hr
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