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2-Amino-6-isopropyl-4-(3-pyridinyl)-8-(3-pyridinylmethylene)-5,6,7,8-tetrahydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CC(C)N1CC(=Cc2cccnc2)C3=C(C1)C(C(=C(O3)N)C#N)c4cccnc4
InChI=1S/C23H23N5O/c1-15(2)28-13-18(9-16-5-3-7-26-11-16)22-20(14-28)21(17-6-4-8-27-12-17)19(10-24)23(25)29-22/h3-9,11-12,15,21H,13-14,25H2,1-2H3
ZJCHLIOEUWOQSJ-UHFFFAOYSA-N
CSID:565035, http://www.chemspider.com/Chemical-Structure.565035.html (accessed 15:35, Jun 16, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.19 (Adapted Stein & Brown method) Melting Pt (deg C): 232.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-011 (Modified Grain method) Subcooled liquid VP: 2.18E-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): 8769 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8572e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.288E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -16.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.128 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2178 Biowin2 (Non-Linear Model) : 0.0063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5227 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8659 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4283 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5200 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): 2.91E-007 Pa (2.18E-009 mm Hg) Log Koa (Koawin est ): 18.128 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.3 Octanol/air (Koa) model: 3.3E+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 = 421.4746 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.272 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2669.411865 E-17 cm3/molecule-sec Half-Life = 0.000 Days (at 7E11 mol/cm3) Half-Life = 0.618 Min 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 : 4.23E+005 Log Koc: 5.626 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 = 0.811 (BCF = 6.471) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 1.66E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.925E+014 hours (2.885E+013 days) Half-Life from Model Lake : 7.554E+015 hours (3.148E+014 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 4.92e-009 0.0101 1000 Water 24.5 4.32e+003 1000 Soil 75.4 8.64e+003 1000 Sediment 0.0946 3.89e+004 0 Persistence Time: 2.9e+003 hr
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