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6-(4,5-Dihydro-1,3-thiazol-2-ylsulfanyl)-N,N'-diphenyl-1,3,5-triazine-2,4-diamine
c1ccc(cc1)Nc2nc(nc(n2)SC3=NCCS3)Nc4ccccc4
InChI=1S/C18H16N6S2/c1-3-7-13(8-4-1)20-15-22-16(21-14-9-5-2-6-10-14)24-17(23-15)26-18-19-11-12-25-18/h1-10H,11-12H2,(H2,20,21,22,23,24)
XAKLIECOGLVXJO-UHFFFAOYSA-N
CSID:1014206, http://www.chemspider.com/Chemical-Structure.1014206.html (accessed 21:43, Apr 26, 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) = 6.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.59 (Adapted Stein & Brown method) Melting Pt (deg C): 232.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-011 (Modified Grain method) Subcooled liquid VP: 2.4E-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): 0.01014 log Kow used: 6.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011204 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.011E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.56 (KowWin est) Log Kaw used: -11.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3646 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8866 (months ) Biowin4 (Primary Survey Model) : 3.0343 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4967 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5558 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): 3.2E-007 Pa (2.4E-009 mm Hg) Log Koa (Koawin est ): 18.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.38 Octanol/air (Koa) model: 3.81E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.1702 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 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 : 8.434E+005 Log Koc: 5.926 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 = 4.029 (BCF = 1.07e+004) log Kow used: 6.56 (estimated) Volatilization from Water: Henry LC: 5.72E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.997E+010 hours (8.319E+008 days) Half-Life from Model Lake : 2.178E+011 hours (9.075E+009 days) Removal In Wastewater Treatment: Total removal: 93.51 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.74 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 7.5e-005 1.23 1000 Water 1.54 1.44e+003 1000 Soil 44.6 2.88e+003 1000 Sediment 53.9 1.3e+004 0 Persistence Time: 5.88e+003 hr
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