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1-(2-Chlorophenyl)-3,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indazol-4-one
Cc1c2c(n(n1)c3ccccc3Cl)CC(CC2=O)(C)C
InChI=1S/C16H17ClN2O/c1-10-15-13(8-16(2,3)9-14(15)20)19(18-10)12-7-5-4-6-11(12)17/h4-7H,8-9H2,1-3H3
HWRQQUXYXHLFNV-UHFFFAOYSA-N
CSID:528159, http://www.chemspider.com/Chemical-Structure.528159.html (accessed 14:39, Jun 14, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.38 (Adapted Stein & Brown method) Melting Pt (deg C): 167.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-007 (Modified Grain method) Subcooled liquid VP: 6.88E-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): 2.08 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.698 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.275E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -9.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.522 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3599 Biowin2 (Non-Linear Model) : 0.0158 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9701 (months ) Biowin4 (Primary Survey Model) : 2.9530 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0837 Biowin6 (MITI Non-Linear Model): 0.0206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4467 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): 0.000917 Pa (6.88E-006 mm Hg) Log Koa (Koawin est ): 13.522 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00327 Octanol/air (Koa) model: 8.17 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.106 Mackay model : 0.207 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.4700 E-12 cm3/molecule-sec Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.252 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2528 Log Koc: 3.403 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 = 1.919 (BCF = 82.97) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 2.27E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.383E+007 hours (1.826E+006 days) Half-Life from Model Lake : 4.781E+008 hours (1.992E+007 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.000115 6.5 1000 Water 7.7 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 7.43 1.3e+004 0 Persistence Time: 3.09e+003 hr
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