Try beta.chemspider
6-{2-[4-(4-Fluorobenzoyl)-1-piperidinyl]ethyl}-7-methyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Cc1c(c(=O)n2c(n1)SCC2)CCN3CCC(CC3)C(=O)c4ccc(cc4)F
InChI=1S/C21H24FN3O2S/c1-14-18(20(27)25-12-13-28-21(25)23-14)8-11-24-9-6-16(7-10-24)19(26)15-2-4-17(22)5-3-15/h2-5,16H,6-13H2,1H3
RBGAHDDQSRBDOG-UHFFFAOYSA-N
CSID:61870, http://www.chemspider.com/Chemical-Structure.61870.html (accessed 23:10, Apr 25, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.76 (Adapted Stein & Brown method) Melting Pt (deg C): 229.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-011 (Modified Grain method) Subcooled liquid VP: 3.38E-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): 2.455 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 388.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.648E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -16.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2419 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5735 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1771 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0425 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2885 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): 4.51E-007 Pa (3.38E-009 mm Hg) Log Koa (Koawin est ): 19.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.66 Octanol/air (Koa) model: 1.54E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.2749 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.843 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.364E+005 Log Koc: 5.135 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 = 1.243 (BCF = 17.51) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 1.59E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.378E+014 hours (3.074E+013 days) Half-Life from Model Lake : 8.049E+015 hours (3.354E+014 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 1.12e-009 1.16 1000 Water 4.58 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.677 3.89e+004 0 Persistence Time: 7.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight