10-[(8-Hydroxy-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-yl)methyl]-9-methyl-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one
Cc1c2cc3c4c(c2oc(=O)c1Cc5cc6c7c(c5O)CCCN7CCC6)CCCN4CCC3
InChI=1S/C29H32N2O3/c1-17-23-15-19-7-3-11-31-13-5-9-22(26(19)31)28(23)34-29(33)24(17)16-20-14-18-6-2-10-30-12-4-8-21(25(18)30)27(20)32/h14-15,32H,2-13,16H2,1H3
MXGPAZJAPWYDSR-UHFFFAOYSA-N
CSID:1399340, http://www.chemspider.com/Chemical-Structure.1399340.html (accessed 10:15, Apr 20, 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) = 7.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.16 (Adapted Stein & Brown method) Melting Pt (deg C): 272.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-015 (Modified Grain method) Subcooled liquid VP: 9.17E-013 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): 0.0004894 log Kow used: 7.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012344 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.31E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.124E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.54 (KowWin est) Log Kaw used: -12.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.128 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6830 Biowin2 (Non-Linear Model) : 0.4882 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5029 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5390 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5117 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9005 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): 1.22E-010 Pa (9.17E-013 mm Hg) Log Koa (Koawin est ): 20.128 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.45E+004 Octanol/air (Koa) model: 3.3E+007 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 = 140.0555 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.916 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Reaction With Nitrate Radicals May Be Important! 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 : 7.34E+006 Log Koc: 6.866 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 = 4.066 (BCF = 1.164e+004) log Kow used: 7.54 (estimated) Volatilization from Water: Henry LC: 6.31E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.983E+011 hours (8.261E+009 days) Half-Life from Model Lake : 2.163E+012 hours (9.012E+010 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.00107 0.265 1000 Water 0.761 4.32e+003 1000 Soil 40.9 8.64e+003 1000 Sediment 58.3 3.89e+004 0 Persistence Time: 1.09e+004 hr
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