Try beta.chemspider
1-[3-(Allylsulfanyl)-6-(2,3,4-trimethoxyphenyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanone
CC(=O)N1c2ccccc2-c3c(nc(nn3)SCC=C)OC1c4ccc(c(c4OC)OC)OC
InChI=1S/C24H24N4O5S/c1-6-13-34-24-25-22-19(26-27-24)15-9-7-8-10-17(15)28(14(2)29)23(33-22)16-11-12-18(30-3)21(32-5)20(16)31-4/h6-12,23H,1,13H2,2-5H3
BVTUZVOETISKDV-UHFFFAOYSA-N
CSID:4921362, http://www.chemspider.com/Chemical-Structure.4921362.html (accessed 14:27, Apr 27, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.01 (Adapted Stein & Brown method) Melting Pt (deg C): 267.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.8E-014 (Modified Grain method) Subcooled liquid VP: 2.65E-011 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): 0.0677 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11084 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 : 5.64E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.417E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -14.637 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5355 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5996 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5287 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0596 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5074 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): 3.53E-009 Pa (2.65E-011 mm Hg) Log Koa (Koawin est ): 18.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 849 Octanol/air (Koa) model: 2.38E+006 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 = 337.8754 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.793 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.700000 E-17 cm3/molecule-sec Half-Life = 0.098 Days (at 7E11 mol/cm3) Half-Life = 2.351 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 : 8053 Log Koc: 3.906 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 = 2.651 (BCF = 447.9) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 5.64E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.276E+013 hours (9.482E+011 days) Half-Life from Model Lake : 2.482E+014 hours (1.034E+013 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 5.69e-006 0.574 1000 Water 3.73 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 3.93 3.89e+004 0 Persistence Time: 8.41e+003 hr
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