Try beta.chemspider
1-[6-(3-Ethoxy-2-methoxyphenyl)-3-(pentylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl]ethanone
CCCCCSc1nc2c(nn1)-c3ccccc3N(C(O2)c4cccc(c4OC)OCC)C(=O)C
InChI=1S/C26H30N4O4S/c1-5-7-10-16-35-26-27-24-22(28-29-26)18-12-8-9-14-20(18)30(17(3)31)25(34-24)19-13-11-15-21(33-6-2)23(19)32-4/h8-9,11-15,25H,5-7,10,16H2,1-4H3
NYZDOMLACVJBOK-UHFFFAOYSA-N
CSID:4924355, http://www.chemspider.com/Chemical-Structure.4924355.html (accessed 07:23, May 8, 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) = 6.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.04 (Adapted Stein & Brown method) Melting Pt (deg C): 272.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-014 (Modified Grain method) Subcooled liquid VP: 1.28E-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): 0.001785 log Kow used: 6.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0057381 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 : 2.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.714E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.10 (KowWin est) Log Kaw used: -12.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.013 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5053 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9250 (months ) Biowin4 (Primary Survey Model) : 3.7003 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0098 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7740 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): 1.71E-009 Pa (1.28E-011 mm Hg) Log Koa (Koawin est ): 19.013 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E+003 Octanol/air (Koa) model: 2.53E+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 = 177.7115 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.722 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 : 1.582E+004 Log Koc: 4.199 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 = 3.994 (BCF = 9859) log Kow used: 6.10 (estimated) Volatilization from Water: Henry LC: 2.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.355E+011 hours (1.815E+010 days) Half-Life from Model Lake : 4.751E+012 hours (1.979E+011 days) Removal In Wastewater Treatment: Total removal: 92.54 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.77 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 0.000922 0.931 1000 Water 2.22 1.44e+003 1000 Soil 47.8 2.88e+003 1000 Sediment 50 1.3e+004 0 Persistence Time: 5.22e+003 hr
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