4-Chloro-2-(2-methyl-2-propanyl)-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-3(2H)-pyridazinone
CC(C)(C)c1ccc(cc1)CSc2cnn(c(=O)c2Cl)C(C)(C)C
InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
DWFZBUWUXWZWKD-UHFFFAOYSA-N
CSID:82852, http://www.chemspider.com/Chemical-Structure.82852.html (accessed 17:28, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.47 Log Kow (Exper. database match) = 6.37 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.97 (Adapted Stein & Brown method) Melting Pt (deg C): 196.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-008 (Modified Grain method) MP (exp database): 111.5 deg C VP (exp database): 1.18E-06 mm Hg at 20 deg C Subcooled liquid VP: 8.46E-006 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.01826 log Kow used: 6.37 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.012 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46398 mg/L Wat Sol (Exper. database match) = 0.01 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-010 atm-m3/mole Group Method: Incomplete Exper Database: 7.52E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.705E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.37 (exp database) Log Kaw used: -2.512 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0946 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7953 (months ) Biowin4 (Primary Survey Model) : 2.9137 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2451 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6741 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): 0.00113 Pa (8.46E-006 mm Hg) Log Koa (Koawin est ): 8.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00266 Octanol/air (Koa) model: 0.000187 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0876 Mackay model : 0.175 Octanol/air (Koa) model: 0.0147 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.8263 E-12 cm3/molecule-sec Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.144 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.162662 E-17 cm3/molecule-sec Half-Life = 7.045 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.083E+005 Log Koc: 5.319 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 = 4.205 (BCF = 1.603e+004) log Kow used: 6.37 (expkow database) Volatilization from Water: Henry LC: 7.52E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 16.82 hours Half-Life from Model Lake : 343.7 hours (14.32 days) Removal In Wastewater Treatment: Total removal: 93.23 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.42 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0622 6.06 1000 Water 2.06 1.44e+003 1000 Soil 35.9 2.88e+003 1000 Sediment 62 1.3e+004 0 Persistence Time: 4.17e+003 hr
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