Try beta.chemspider
- 1 of 1 defined stereocentres
(9R)-3-{2-[4-(6-Fluoro-1,2-benzoxazol-3-yl)-1-piperidinyl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one
CC1=C(C(=O)N2CCC[C@H](C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F
InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1
PMXMIIMHBWHSKN-LJQANCHMSA-N
CSID:7978307, http://www.chemspider.com/Chemical-Structure.7978307.html (accessed 15:46, Jun 16, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.30 (Adapted Stein & Brown method) Melting Pt (deg C): 252.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-015 (Modified Grain method) Subcooled liquid VP: 3.96E-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): 45.21 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 736.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.92E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.626E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -18.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0472 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6258 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2242 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0717 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8698 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): 5.28E-011 Pa (3.96E-013 mm Hg) Log Koa (Koawin est ): 20.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.68E+004 Octanol/air (Koa) model: 6.76E+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 = 162.0350 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.792 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 2.213E+005 Log Koc: 5.345 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 = 0.802 (BCF = 6.338) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 7.92E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.527E+017 hours (6.361E+015 days) Half-Life from Model Lake : 1.665E+018 hours (6.939E+016 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 1.44e-007 0.887 1000 Water 24.7 4.32e+003 1000 Soil 75.2 8.64e+003 1000 Sediment 0.0946 3.89e+004 0 Persistence Time: 2.88e+003 hr
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