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2,6-Diamino-4-(3-cyclohexen-1-yl)-4H-thiopyran-3,5-dicarbonitrile
C1CC(CC=C1)C2C(=C(SC(=C2C#N)N)N)C#N
InChI=1S/C13H14N4S/c14-6-9-11(8-4-2-1-3-5-8)10(7-15)13(17)18-12(9)16/h1-2,8,11H,3-5,16-17H2
IPZCDWLMVIKJAK-UHFFFAOYSA-N
CSID:2125022, http://www.chemspider.com/Chemical-Structure.2125022.html (accessed 17:10, May 4, 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) = -0.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.75 (Adapted Stein & Brown method) Melting Pt (deg C): 189.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.88E-009 (Modified Grain method) Subcooled liquid VP: 4.71E-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): 1.289e+005 log Kow used: -0.05 (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 : 5.38E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.342E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.05 (KowWin est) Log Kaw used: -7.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5462 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5124 (weeks-months) Biowin4 (Primary Survey Model) : 3.4312 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2499 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7625 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): 6.28E-005 Pa (4.71E-007 mm Hg) Log Koa (Koawin est ): 7.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0478 Octanol/air (Koa) model: 9.95E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.633 Mackay model : 0.793 Octanol/air (Koa) model: 0.000796 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.9270 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.980 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.113750 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.367 Hrs Fraction sorbed to airborne particulates (phi): 0.713 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.865E+004 Log Koc: 4.271 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: -0.05 (estimated) Volatilization from Water: Henry LC: 5.38E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.749E+006 hours (7.288E+004 days) Half-Life from Model Lake : 1.908E+007 hours (7.951E+005 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 0.018 0.806 1000 Water 47.9 900 1000 Soil 52 1.8e+003 1000 Sediment 0.0927 8.1e+003 0 Persistence Time: 830 hr
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