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2-[(4-Methylphenyl)sulfanyl]nicotinaldehyde
Cc1ccc(cc1)Sc2c(cccn2)C=O
InChI=1S/C13H11NOS/c1-10-4-6-12(7-5-10)16-13-11(9-15)3-2-8-14-13/h2-9H,1H3
GBXIOMWDPVMNHG-UHFFFAOYSA-N
CSID:2044334, http://www.chemspider.com/Chemical-Structure.2044334.html (accessed 05:36, Jun 1, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.96 (Adapted Stein & Brown method) Melting Pt (deg C): 120.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.73E-006 (Modified Grain method) Subcooled liquid VP: 6.85E-005 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): 40.94 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1180.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.40E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.697E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -6.745 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8231 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4258 (weeks-months) Biowin4 (Primary Survey Model) : 3.6263 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5069 Biowin6 (MITI Non-Linear Model): 0.3403 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5599 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): 0.00913 Pa (6.85E-005 mm Hg) Log Koa (Koawin est ): 10.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000328 Octanol/air (Koa) model: 0.0032 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0117 Mackay model : 0.0256 Octanol/air (Koa) model: 0.204 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.2094 E-12 cm3/molecule-sec Half-Life = 0.322 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.865 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0187 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3687 Log Koc: 3.567 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 = 1.892 (BCF = 78.02) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 4.4E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.015E+005 hours (8396 days) Half-Life from Model Lake : 2.198E+006 hours (9.159E+004 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 0.0299 7.73 1000 Water 12.4 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.664 8.1e+003 0 Persistence Time: 1.71e+003 hr
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