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3-Chloro-2-(3-chloro-4-methoxyphenyl)-5-methoxy-2H-indazole
COC1=CC2=C(N(N=C2C=C1)C3=CC(=C(C=C3)OC)Cl)Cl
InChI=1S/C15H12Cl2N2O2/c1-20-10-4-5-13-11(8-10)15(17)19(18-13)9-3-6-14(21-2)12(16)7-9/h3-8H,1-2H3
QSRDRPDEWIMVDN-UHFFFAOYSA-N
CSID:9913514, http://www.chemspider.com/Chemical-Structure.9913514.html (accessed 00:02, Jul 7, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.42 (Adapted Stein & Brown method) Melting Pt (deg C): 179.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.9E-008 (Modified Grain method) Subcooled liquid VP: 1.59E-006 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): 1.422 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17804 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.166E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -9.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.437 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4927 Biowin2 (Non-Linear Model) : 0.2470 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9555 (months ) Biowin4 (Primary Survey Model) : 3.2050 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2036 Biowin6 (MITI Non-Linear Model): 0.0211 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3442 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): 0.000212 Pa (1.59E-006 mm Hg) Log Koa (Koawin est ): 14.437 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 67.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.338 Mackay model : 0.531 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.0037 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.292 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5767 Log Koc: 3.761 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 = 2.726 (BCF = 532.2) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 2.52E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.177E+008 hours (1.74E+007 days) Half-Life from Model Lake : 4.556E+009 hours (1.899E+008 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 1.88e-005 4.58 1000 Water 7.78 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 6.84 1.3e+004 0 Persistence Time: 3.07e+003 hr
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