Try beta.chemspider
{1-[6-(4-Methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-piperidinyl}[4-(2-pyrimidinyl)-1-piperazinyl]methanone
Cc1ccc(cc1)c2cn3c(n2)sc(n3)N4CCC(CC4)C(=O)N5CCN(CC5)c6ncccn6
InChI=1S/C25H28N8OS/c1-18-3-5-19(6-4-18)21-17-33-24(28-21)35-25(29-33)32-11-7-20(8-12-32)22(34)30-13-15-31(16-14-30)23-26-9-2-10-27-23/h2-6,9-10,17,20H,7-8,11-16H2,1H3
PTBXEGRCPIKTTO-UHFFFAOYSA-N
CSID:20358801, http://www.chemspider.com/Chemical-Structure.20358801.html (accessed 23:24, Jun 15, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 741.10 (Adapted Stein & Brown method) Melting Pt (deg C): 325.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.31E-018 (Modified Grain method) Subcooled liquid VP: 1.31E-014 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): 0.08366 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.014 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.65E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.081E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -18.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3692 Biowin2 (Non-Linear Model) : 0.0060 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4807 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7037 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5071 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.9374 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): 1.75E-012 Pa (1.31E-014 mm Hg) Log Koa (Koawin est ): 23.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72E+006 Octanol/air (Koa) model: 4.43E+010 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 = 186.4305 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.688 Hrs 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 : 3.21E+004 Log Koc: 4.506 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 = 2.911 (BCF = 815.4) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 6.65E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.946E+017 hours (8.109E+015 days) Half-Life from Model Lake : 2.123E+018 hours (8.846E+016 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 1.87e-006 1.38 1000 Water 3.36 4.32e+003 1000 Soil 88.6 8.64e+003 1000 Sediment 8.04 3.89e+004 0 Persistence Time: 8.84e+003 hr
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