Try beta.chemspider
1-[6-(2-Ethoxy-5-nitrophenyl)-3-(methylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanone
CCOc1ccc(cc1C2N(c3ccccc3-c4c(nc(nn4)SC)O2)C(=O)C)[N+](=O)[O-]
InChI=1S/C21H19N5O5S/c1-4-30-17-10-9-13(26(28)29)11-15(17)20-25(12(2)27)16-8-6-5-7-14(16)18-19(31-20)22-21(32-3)24-23-18/h5-11,20H,4H2,1-3H3
UHGJGOMRVGVIDF-UHFFFAOYSA-N
CSID:4664910, http://www.chemspider.com/Chemical-Structure.4664910.html (accessed 22:45, May 9, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.65 (Adapted Stein & Brown method) Melting Pt (deg C): 266.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.9E-014 (Modified Grain method) Subcooled liquid VP: 3.05E-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): 0.0384 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6323 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 : 6.42E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.072E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -14.581 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.971 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0205 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6061 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3051 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4487 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8727 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): 4.07E-009 Pa (3.05E-011 mm Hg) Log Koa (Koawin est ): 18.971 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 738 Octanol/air (Koa) model: 2.3E+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 = 123.9432 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.036 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 : 2169 Log Koc: 3.336 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 = 2.677 (BCF = 474.8) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 6.42E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.942E+013 hours (8.092E+011 days) Half-Life from Model Lake : 2.119E+014 hours (8.827E+012 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 5.56e-006 1.16 1000 Water 3.69 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 4.29 3.89e+004 0 Persistence Time: 8.46e+003 hr
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