Try beta.chemspider
2-(4-Fluorophenyl)-7-methyl-5-(4-methyl-1-piperazinyl)imidazo[1,2-a]pyrimidine
Cc1cc(n2cc(nc2n1)c3ccc(cc3)F)N4CCN(CC4)C
InChI=1S/C18H20FN5/c1-13-11-17(23-9-7-22(2)8-10-23)24-12-16(21-18(24)20-13)14-3-5-15(19)6-4-14/h3-6,11-12H,7-10H2,1-2H3
WLOKPZHYRJKOHX-UHFFFAOYSA-N
CSID:1223115, http://www.chemspider.com/Chemical-Structure.1223115.html (accessed 10:00, May 12, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.48 (Adapted Stein & Brown method) Melting Pt (deg C): 209.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.41E-010 (Modified Grain method) Subcooled liquid VP: 4.01E-008 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): 239 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23710 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.27E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.900E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -12.758 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5732 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4887 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7472 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2381 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8176 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): 5.35E-006 Pa (4.01E-008 mm Hg) Log Koa (Koawin est ): 15.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.561 Octanol/air (Koa) model: 1.44E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 311.8818 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.692 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.733E+004 Log Koc: 4.239 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 = 1.616 (BCF = 41.35) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 4.27E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.473E+011 hours (1.031E+010 days) Half-Life from Model Lake : 2.698E+012 hours (1.124E+011 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 2.82e-007 0.823 1000 Water 6.78 4.32e+003 1000 Soil 93 8.64e+003 1000 Sediment 0.196 3.89e+004 0 Persistence Time: 6.52e+003 hr
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