- 3 of 3 defined stereocentres
3-[(4R,9S,9aR)-9-Hydroxy-2-oxooctahydro-2H-quinolizin-4-yl]-4(3H)-quinazolinone
c1ccc2c(c1)c(=O)n(cn2)[C@@H]3CC(=O)C[C@H]4[N@]3CCC[C@@H]4O
InChI=1S/C17H19N3O3/c21-11-8-14-15(22)6-3-7-19(14)16(9-11)20-10-18-13-5-2-1-4-12(13)17(20)23/h1-2,4-5,10,14-16,22H,3,6-9H2/t14-,15+,16-/m1/s1
AYAIVALJKWTZJV-OWCLPIDISA-N
CSID:10213881, http://www.chemspider.com/Chemical-Structure.10213881.html (accessed 06:01, Mar 29, 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) = -0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.47 (Adapted Stein & Brown method) Melting Pt (deg C): 214.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-012 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 3460 log Kow used: -0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.692E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.98 (KowWin est) Log Kaw used: -16.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7688 Biowin2 (Non-Linear Model) : 0.4237 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3352 (weeks-months) Biowin4 (Primary Survey Model) : 3.4203 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2819 Biowin6 (MITI Non-Linear Model): 0.0296 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8898 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): 1.95E-008 Pa (1.46E-010 mm Hg) Log Koa (Koawin est ): 15.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 154 Octanol/air (Koa) model: 337 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 = 430.7580 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.878 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 91.82 Log Koc: 1.963 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 = 0.500 (BCF = 3.162) log Kow used: -0.98 (estimated) Volatilization from Water: Henry LC: 1.87E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.542E+014 hours (2.309E+013 days) Half-Life from Model Lake : 6.046E+015 hours (2.519E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.23e-007 0.596 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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