4-(4-Fluorophenyl)-2-methyl-6-{[5-(1-piperidinyl)pentyl]oxy}pyrimidine
Cc1nc(cc(n1)OCCCCCN2CCCCC2)c3ccc(cc3)F
InChI=1S/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3
SZSHJTJCJOWMHM-UHFFFAOYSA-N
CSID:4938302, http://www.chemspider.com/Chemical-Structure.4938302.html (accessed 07:40, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.71 (Adapted Stein & Brown method) Melting Pt (deg C): 191.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.74E-009 (Modified Grain method) Subcooled liquid VP: 3.75E-007 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): 1.1 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8518 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.882E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -7.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2513 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6145 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0660 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2047 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3798 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): 5E-005 Pa (3.75E-007 mm Hg) Log Koa (Koawin est ): 13.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.06 Octanol/air (Koa) model: 8.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.684 Mackay model : 0.828 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.5028 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.015 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.497E+005 Log Koc: 5.397 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 = 3.550 (BCF = 3546) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 2.47E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.482E+006 hours (1.867E+005 days) Half-Life from Model Lake : 4.889E+007 hours (2.037E+006 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 0.0011 2.03 1000 Water 2 4.32e+003 1000 Soil 69.4 8.64e+003 1000 Sediment 28.6 3.89e+004 0 Persistence Time: 1.07e+004 hr
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