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3-(Hexylsulfanyl)phenanthro[9,10-e][1,2,4]triazine
CCCCCCSc1nc2c3ccccc3c4ccccc4c2nn1
InChI=1S/C21H21N3S/c1-2-3-4-9-14-25-21-22-19-17-12-7-5-10-15(17)16-11-6-8-13-18(16)20(19)23-24-21/h5-8,10-13H,2-4,9,14H2,1H3
AXNNBOAREJPZPC-UHFFFAOYSA-N
CSID:4916044, http://www.chemspider.com/Chemical-Structure.4916044.html (accessed 10:52, May 21, 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) = 6.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.73 (Adapted Stein & Brown method) Melting Pt (deg C): 233.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-011 (Modified Grain method) Subcooled liquid VP: 1.99E-009 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): 0.003463 log Kow used: 6.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0065887 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.17E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.492E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.04 (KowWin est) Log Kaw used: -6.675 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0332 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9303 (months ) Biowin4 (Primary Survey Model) : 2.9132 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0084 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1947 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): 2.65E-007 Pa (1.99E-009 mm Hg) Log Koa (Koawin est ): 12.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.3 Octanol/air (Koa) model: 1.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 195.0338 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.658 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.61E+007 Log Koc: 7.207 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 = 3.950 (BCF = 8923) log Kow used: 6.04 (estimated) Volatilization from Water: Henry LC: 5.17E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.111E+005 hours (8796 days) Half-Life from Model Lake : 2.303E+006 hours (9.596E+004 days) Removal In Wastewater Treatment: Total removal: 92.32 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.55 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 0.0151 1.32 1000 Water 2.87 1.44e+003 1000 Soil 37.4 2.88e+003 1000 Sediment 59.7 1.3e+004 0 Persistence Time: 3.88e+003 hr
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