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{8-Chloro-2-[2-(diethylamino)ethyl]-2H-thiochromeno[4,3,2-cd]indazol-5-yl}methanol
CCN(CC)CCn1c2ccc(c3c2c(n1)-c4ccc(cc4S3)Cl)CO
InChI=1S/C20H22ClN3OS/c1-3-23(4-2)9-10-24-16-8-5-13(12-25)20-18(16)19(22-24)15-7-6-14(21)11-17(15)26-20/h5-8,11,25H,3-4,9-10,12H2,1-2H3
SRBMBMSGNPWLNM-UHFFFAOYSA-N
CSID:29905, http://www.chemspider.com/Chemical-Structure.29905.html (accessed 22:45, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.81 (Adapted Stein & Brown method) Melting Pt (deg C): 222.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-013 (Modified Grain method) Subcooled liquid VP: 4.01E-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): 1.002 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7197 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 : 3.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.559E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -12.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.902 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4049 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0739 (months ) Biowin4 (Primary Survey Model) : 3.0289 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1868 Biowin6 (MITI Non-Linear Model): 0.0008 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): 5.35E-009 Pa (4.01E-011 mm Hg) Log Koa (Koawin est ): 16.902 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 561 Octanol/air (Koa) model: 1.96E+004 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 = 324.4313 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.737 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 : 1.9E+004 Log Koc: 4.279 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 = 1.768 (BCF = 58.59) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 3.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.352E+011 hours (1.397E+010 days) Half-Life from Model Lake : 3.657E+012 hours (1.524E+011 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.000507 0.744 1000 Water 8.54 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 2.89 1.3e+004 0 Persistence Time: 2.89e+003 hr
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