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4-Methyl-3,6-diphenylpyridazine
Cc1cc(nnc1c2ccccc2)c3ccccc3
InChI=1S/C17H14N2/c1-13-12-16(14-8-4-2-5-9-14)18-19-17(13)15-10-6-3-7-11-15/h2-12H,1H3
TVHQKYDAQSQRKW-UHFFFAOYSA-N
CSID:4912635, http://www.chemspider.com/Chemical-Structure.4912635.html (accessed 03:19, May 15, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.77 (Adapted Stein & Brown method) Melting Pt (deg C): 167.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-008 (Modified Grain method) Subcooled liquid VP: 7.01E-007 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): 9.228 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0909 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.359E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -6.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9411 Biowin2 (Non-Linear Model) : 0.9755 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6240 (weeks-months) Biowin4 (Primary Survey Model) : 3.4336 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1112 Biowin6 (MITI Non-Linear Model): 0.0494 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1491 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): 9.35E-005 Pa (7.01E-007 mm Hg) Log Koa (Koawin est ): 10.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0321 Octanol/air (Koa) model: 0.00337 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.537 Mackay model : 0.72 Octanol/air (Koa) model: 0.212 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.6559 E-12 cm3/molecule-sec Half-Life = 1.397 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.765 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.628 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.231E+004 Log Koc: 4.626 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 = 2.392 (BCF = 246.6) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 1.87E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.914E+004 hours (2047 days) Half-Life from Model Lake : 5.362E+005 hours (2.234E+004 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.196 33.5 1000 Water 12.1 900 1000 Soil 84.7 1.8e+003 1000 Sediment 3 8.1e+003 0 Persistence Time: 1.66e+003 hr
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