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2,6-Diamino-4-(3-methoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile
COc1cccc(c1)C2C(=C(SC(=C2C#N)N)N)C#N
InChI=1S/C14H12N4OS/c1-19-9-4-2-3-8(5-9)12-10(6-15)13(17)20-14(18)11(12)7-16/h2-5,12H,17-18H2,1H3
CQDHSRVZYTXLFP-UHFFFAOYSA-N
CSID:692212, http://www.chemspider.com/Chemical-Structure.692212.html (accessed 01:12, Apr 25, 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) = -0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.25 (Adapted Stein & Brown method) Melting Pt (deg C): 204.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.76E-010 (Modified Grain method) Subcooled liquid VP: 7.69E-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): 4.065e+005 log Kow used: -0.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.983E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.80 (KowWin est) Log Kaw used: -10.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.506 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7204 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3220 (weeks-months) Biowin4 (Primary Survey Model) : 3.4023 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2949 Biowin6 (MITI Non-Linear Model): 0.0242 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8260 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): 1.03E-005 Pa (7.69E-008 mm Hg) Log Koa (Koawin est ): 9.506 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.293 Octanol/air (Koa) model: 0.000787 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.914 Mackay model : 0.959 Octanol/air (Koa) model: 0.0592 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.6072 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.082 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.113750 E-17 cm3/molecule-sec Half-Life = 10.075 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.328E+004 Log Koc: 4.123 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 = 0.500 (BCF = 3.162) log Kow used: -0.80 (estimated) Volatilization from Water: Henry LC: 1.21E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.159E+008 hours (3.4E+007 days) Half-Life from Model Lake : 8.901E+009 hours (3.709E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00028 2.15 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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