Try beta.chemspider
4-[3-(Allylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-ethoxy-6-nitrophenol
CCOc1cc(cc(c1O)[N+](=O)[O-])C2Nc3ccccc3-c4c(nc(nn4)SCC=C)O2
InChI=1S/C21H19N5O5S/c1-3-9-32-21-23-20-17(24-25-21)13-7-5-6-8-14(13)22-19(31-20)12-10-15(26(28)29)18(27)16(11-12)30-4-2/h3,5-8,10-11,19,22,27H,1,4,9H2,2H3
ZDBAFUIZTULTSK-UHFFFAOYSA-N
CSID:4918262, http://www.chemspider.com/Chemical-Structure.4918262.html (accessed 15:10, May 10, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.28 (Adapted Stein & Brown method) Melting Pt (deg C): 270.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-015 (Modified Grain method) Subcooled liquid VP: 1.18E-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): 0.01119 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.074101 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.18E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.253E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -13.426 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.896 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3486 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5817 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0310 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6098 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4420 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): 1.57E-010 Pa (1.18E-012 mm Hg) Log Koa (Koawin est ): 18.896 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E+004 Octanol/air (Koa) model: 1.93E+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 = 246.3088 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.521 Hrs 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 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 : 1.535E+004 Log Koc: 4.186 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 = 3.511 (BCF = 3244) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 9.18E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.358E+012 hours (5.659E+010 days) Half-Life from Model Lake : 1.482E+013 hours (6.173E+011 days) Removal In Wastewater Treatment: Total removal: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 0.00121 0.722 1000 Water 2.24 4.32e+003 1000 Soil 68.6 8.64e+003 1000 Sediment 29.1 3.89e+004 0 Persistence Time: 9.64e+003 hr
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