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{8-Chloro-2-[2-(diethylamino)ethyl]-1-oxido-2H-thiochromeno[4,3,2-cd]indazol-5-yl}methanol
CCN(CC)CCn1c2ccc(c3c2c([n+]1[O-])-c4ccc(cc4S3)Cl)CO
InChI=1S/C20H22ClN3O2S/c1-3-22(4-2)9-10-23-16-8-5-13(12-25)20-18(16)19(24(23)26)15-7-6-14(21)11-17(15)27-20/h5-8,11,25H,3-4,9-10,12H2,1-2H3
UZIZCDFYYXJCMO-UHFFFAOYSA-N
CSID:37515, http://www.chemspider.com/Chemical-Structure.37515.html (accessed 14:56, Apr 23, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.58 (Adapted Stein & Brown method) Melting Pt (deg C): 238.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-014 (Modified Grain method) Subcooled liquid VP: 3.61E-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): 2.05 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 412.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.615E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3973 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0385 (months ) Biowin4 (Primary Survey Model) : 3.0058 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2344 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5946 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): 4.81E-010 Pa (3.61E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.23E+003 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 324.5713 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.727 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.215830 E-17 cm3/molecule-sec Half-Life = 0.517 Days (at 7E11 mol/cm3) Half-Life = 12.412 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 : 3.206E+004 Log Koc: 4.506 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 = 1.398 (BCF = 25.01) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 4.61E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.55E+011 hours (1.062E+010 days) Half-Life from Model Lake : 2.782E+012 hours (1.159E+011 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.00612 0.743 1000 Water 10.5 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 1.08 1.3e+004 0 Persistence Time: 2.34e+003 hr
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