Try beta.chemspider
5-(2-Naphthylsulfanyl)-4-phenyl-1,2,3-thiadiazole
c1ccc(cc1)c2c(snn2)Sc3ccc4ccccc4c3
InChI=1S/C18H12N2S2/c1-2-7-14(8-3-1)17-18(22-20-19-17)21-16-11-10-13-6-4-5-9-15(13)12-16/h1-12H
GUIFKVNYFKCANN-UHFFFAOYSA-N
CSID:3562931, http://www.chemspider.com/Chemical-Structure.3562931.html (accessed 01:42, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.99 (Adapted Stein & Brown method) Melting Pt (deg C): 220.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.89E-011 (Modified Grain method) Subcooled liquid VP: 1.08E-008 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): 0.2232 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.095147 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.61E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.679E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -7.507 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.917 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7231 Biowin2 (Non-Linear Model) : 0.5641 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5131 (weeks-months) Biowin4 (Primary Survey Model) : 3.3903 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1425 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0909 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): 1.44E-006 Pa (1.08E-008 mm Hg) Log Koa (Koawin est ): 12.917 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08 Octanol/air (Koa) model: 2.03 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.3433 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.895 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.842E+005 Log Koc: 5.454 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 = 3.466 (BCF = 2924) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 7.61E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.377E+006 hours (5.738E+004 days) Half-Life from Model Lake : 1.502E+007 hours (6.26E+005 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 0.039 1.79 1000 Water 7.67 900 1000 Soil 51.1 1.8e+003 1000 Sediment 41.2 8.1e+003 0 Persistence Time: 1.88e+003 hr
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