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1,9-Bis(4-methoxyphenyl)-2,5,8-trimethyl-2,3,4,5,6,7,8,9-octahydro-1H-pyrido[3',4':4,5]pyrrolo[3,2-c]pyridine
Cn1c2c(c3c1CCN(C3c4ccc(cc4)OC)C)C(N(CC2)C)c5ccc(cc5)OC
InChI=1S/C27H33N3O2/c1-28-16-14-22-24(26(28)18-6-10-20(31-4)11-7-18)25-23(30(22)3)15-17-29(2)27(25)19-8-12-21(32-5)13-9-19/h6-13,26-27H,14-17H2,1-5H3
LCCSPYUGQUDIOH-UHFFFAOYSA-N
CSID:2953902, http://www.chemspider.com/Chemical-Structure.2953902.html (accessed 10:15, May 22, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.43 (Adapted Stein & Brown method) Melting Pt (deg C): 226.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-011 (Modified Grain method) Subcooled liquid VP: 4.62E-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): 2.731 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55218 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.571E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -13.893 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.413 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5047 Biowin2 (Non-Linear Model) : 0.1284 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4699 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6662 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3747 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5363 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): 6.16E-007 Pa (4.62E-009 mm Hg) Log Koa (Koawin est ): 18.413 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.87 Octanol/air (Koa) model: 6.35E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 396.0745 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.444 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.058E+006 Log Koc: 6.849 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 = 2.781 (BCF = 604.1) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 3.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.886E+012 hours (1.619E+011 days) Half-Life from Model Lake : 4.239E+013 hours (1.766E+012 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 1.43e-007 0.648 1000 Water 3.55 4.32e+003 1000 Soil 90.8 8.64e+003 1000 Sediment 5.68 3.89e+004 0 Persistence Time: 8.61e+003 hr
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