Try beta.chemspider
{1-[1-(2-Methylbenzyl)-1H-benzimidazol-2-yl]-4-piperidinyl}[4-(2-pyrimidinyl)-1-piperazinyl]methanone
Cc1ccccc1Cn2c3ccccc3nc2N4CCC(CC4)C(=O)N5CCN(CC5)c6ncccn6
InChI=1S/C29H33N7O/c1-22-7-2-3-8-24(22)21-36-26-10-5-4-9-25(26)32-29(36)35-15-11-23(12-16-35)27(37)33-17-19-34(20-18-33)28-30-13-6-14-31-28/h2-10,13-14,23H,11-12,15-21H2,1H3
JKUQUFMYULYCMM-UHFFFAOYSA-N
CSID:20287012, http://www.chemspider.com/Chemical-Structure.20287012.html (accessed 01:58, May 10, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.15 (Adapted Stein & Brown method) Melting Pt (deg C): 309.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.45E-017 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 0.02437 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.92615 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.726E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -15.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3659 Biowin2 (Non-Linear Model) : 0.0054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4652 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6936 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5590 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.2310 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): 1.35E-011 Pa (1.01E-013 mm Hg) Log Koa (Koawin est ): 20.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+005 Octanol/air (Koa) model: 1E+008 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 = 302.8774 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.426 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 : 1.05E+006 Log Koc: 6.021 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 = 3.354 (BCF = 2258) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 1.09E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.196E+014 hours (4.983E+012 days) Half-Life from Model Lake : 1.305E+015 hours (5.436E+013 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.000294 0.847 1000 Water 2.48 4.32e+003 1000 Soil 76.4 8.64e+003 1000 Sediment 21.1 3.89e+004 0 Persistence Time: 9.95e+003 hr
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