9,10-Dimethyl-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-2,5,6,7-tetrahydro-3H-benzo[6,7]cyclohepta[1,2-c]pyridazine-3-thione
S=C\3N(/N=C\2/c1cc(c(cc1CCCC/2=C/3)C)C)Cc4nnc(s4)c5ccccc5
InChI=1S/C24H22N4S2/c1-15-11-18-9-6-10-19-13-22(29)28(27-23(19)20(18)12-16(15)2)14-21-25-26-24(30-21)17-7-4-3-5-8-17/h3-5,7-8,11-13H,6,9-10,14H2,1-2H3
VUIFPSIWRLQNJA-UHFFFAOYSA-N
CSID:9904396, http://www.chemspider.com/Chemical-Structure.9904396.html (accessed 12:34, Mar 28, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.59 (Adapted Stein & Brown method) Melting Pt (deg C): 282.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.6E-015 (Modified Grain method) Subcooled liquid VP: 3.9E-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): 0.07833 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00095868 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.051E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -9.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.997 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8347 Biowin2 (Non-Linear Model) : 0.6046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0451 (months ) Biowin4 (Primary Survey Model) : 3.0258 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4942 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8000 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): 5.2E-010 Pa (3.9E-012 mm Hg) Log Koa (Koawin est ): 14.997 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.77E+003 Octanol/air (Koa) model: 244 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 = 122.2574 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.050 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 1.537E+006 Log Koc: 6.187 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 = 3.269 (BCF = 1856) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 3.48E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.491E+008 hours (1.455E+007 days) Half-Life from Model Lake : 3.809E+009 hours (1.587E+008 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.0338 1.93 1000 Water 7.63 1.44e+003 1000 Soil 60.2 2.88e+003 1000 Sediment 32.2 1.3e+004 0 Persistence Time: 2.46e+003 hr
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