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2-Amino-4-{4-methoxy-3-[(4-methylphenoxy)methyl]phenyl}-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
Cc1ccc(cc1)OCc2cc(ccc2OC)c3c4c(nc(c3C#N)N)CCCCCC4
InChI=1S/C27H29N3O2/c1-18-9-12-21(13-10-18)32-17-20-15-19(11-14-25(20)31-2)26-22-7-5-3-4-6-8-24(22)30-27(29)23(26)16-28/h9-15H,3-8,17H2,1-2H3,(H2,29,30)
DJVFQKNCPSZHOP-UHFFFAOYSA-N
CSID:1390310, http://www.chemspider.com/Chemical-Structure.1390310.html (accessed 17:24, 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) = 7.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.81 (Adapted Stein & Brown method) Melting Pt (deg C): 250.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.67E-013 (Modified Grain method) Subcooled liquid VP: 2.2E-010 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): 0.0008217 log Kow used: 7.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021022 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.01E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.251E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.18 (KowWin est) Log Kaw used: -11.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.790 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1695 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9809 (months ) Biowin4 (Primary Survey Model) : 3.2514 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0644 Biowin6 (MITI Non-Linear Model): 0.0113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6547 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): 2.93E-008 Pa (2.2E-010 mm Hg) Log Koa (Koawin est ): 18.790 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 102 Octanol/air (Koa) model: 1.51E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.2046 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.294 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.533499 E-17 cm3/molecule-sec Half-Life = 0.056 Days (at 7E11 mol/cm3) Half-Life = 1.339 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.248E+006 Log Koc: 6.352 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 = 4.559 (BCF = 3.619e+004) log Kow used: 7.18 (estimated) Volatilization from Water: Henry LC: 6.01E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.014E+010 hours (8.393E+008 days) Half-Life from Model Lake : 2.197E+011 hours (9.156E+009 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.000827 0.883 1000 Water 1.27 1.44e+003 1000 Soil 41.6 2.88e+003 1000 Sediment 57.1 1.3e+004 0 Persistence Time: 5.97e+003 hr
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