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10-{[2-(Methoxymethyl)-1-pyrrolidinyl]carbonyl}-8-phenyl-7H-thieno[2,3-a]quinolizin-7-one
COCC1CCCN1C(=O)c2cc(c(=O)n3c2c4c(cc3)ccs4)c5ccccc5
InChI=1S/C24H22N2O3S/c1-29-15-18-8-5-11-25(18)24(28)20-14-19(16-6-3-2-4-7-16)23(27)26-12-9-17-10-13-30-22(17)21(20)26/h2-4,6-7,9-10,12-14,18H,5,8,11,15H2,1H3
FPZGMBQNUCUBND-UHFFFAOYSA-N
CSID:13756889, http://www.chemspider.com/Chemical-Structure.13756889.html (accessed 13:17, May 5, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.56 (Adapted Stein & Brown method) Melting Pt (deg C): 257.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-013 (Modified Grain method) Subcooled liquid VP: 9.63E-011 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): 4.148 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.813 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.53E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.730E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -14.458 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7493 Biowin2 (Non-Linear Model) : 0.6938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1792 (months ) Biowin4 (Primary Survey Model) : 3.6499 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0807 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6015 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): 1.28E-008 Pa (9.63E-011 mm Hg) Log Koa (Koawin est ): 17.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 234 Octanol/air (Koa) model: 1.17E+005 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 = 120.6196 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.064 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 118.739998 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.898 Min 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 : 7.436E+004 Log Koc: 4.871 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 = 1.782 (BCF = 60.57) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 8.53E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.404E+013 hours (5.851E+011 days) Half-Life from Model Lake : 1.532E+014 hours (6.383E+012 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 6.81e-006 0.209 1000 Water 9.87 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.421 1.3e+004 0 Persistence Time: 2.76e+003 hr
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