Try beta.chemspider
5-(1-Allyl-2,5-dimethyl-1H-pyrrol-3-yl)-N-(4-fluorophenyl)-6H-1,3,4-thiadiazin-2-amine
Fc1ccc(cc1)NC\3=N\N=C(\c2cc(n(c2C)C\C=C)C)CS/3
InChI=1S/C18H19FN4S/c1-4-9-23-12(2)10-16(13(23)3)17-11-24-18(22-21-17)20-15-7-5-14(19)6-8-15/h4-8,10H,1,9,11H2,2-3H3,(H,20,22)
BYFNSKGYRNDWSW-UHFFFAOYSA-N
CSID:6454126, http://www.chemspider.com/Chemical-Structure.6454126.html (accessed 12:09, 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) = 6.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.96 (Adapted Stein & Brown method) Melting Pt (deg C): 190.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.16E-009 (Modified Grain method) Subcooled liquid VP: 4.39E-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): 0.01189 log Kow used: 6.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.081715 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.54E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.092E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.75 (KowWin est) Log Kaw used: -9.457 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3499 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7508 (months ) Biowin4 (Primary Survey Model) : 3.1217 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2352 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9770 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): 5.85E-005 Pa (4.39E-007 mm Hg) Log Koa (Koawin est ): 16.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0513 Octanol/air (Koa) model: 3.95E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.649 Mackay model : 0.804 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 238.1668 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.539 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.574E+005 Log Koc: 5.879 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 = 4.496 (BCF = 3.131e+004) log Kow used: 6.75 (estimated) Volatilization from Water: Henry LC: 8.54E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.269E+008 hours (5.286E+006 days) Half-Life from Model Lake : 1.384E+009 hours (5.767E+007 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.92 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 6.87e-005 1.03 1000 Water 1.41 1.44e+003 1000 Soil 43.7 2.88e+003 1000 Sediment 54.9 1.3e+004 0 Persistence Time: 6e+003 hr
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