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2-Methyl-5-phenyl-4-[4-(4-pyridinylmethyl)-1-piperazinyl]thieno[2,3-d]pyrimidine
Cc1nc(c2c(csc2n1)c3ccccc3)N4CCN(CC4)Cc5ccncc5
InChI=1S/C23H23N5S/c1-17-25-22(21-20(16-29-23(21)26-17)19-5-3-2-4-6-19)28-13-11-27(12-14-28)15-18-7-9-24-10-8-18/h2-10,16H,11-15H2,1H3
JSWNITWQNHJNFV-UHFFFAOYSA-N
CSID:11046804, http://www.chemspider.com/Chemical-Structure.11046804.html (accessed 10:38, Jul 6, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.09 (Adapted Stein & Brown method) Melting Pt (deg C): 243.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-012 (Modified Grain method) Subcooled liquid VP: 5.28E-010 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): 163.2 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.512 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.40E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.252E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -15.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1741 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5352 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6100 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5387 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2678 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): 7.04E-008 Pa (5.28E-010 mm Hg) Log Koa (Koawin est ): 19.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 42.6 Octanol/air (Koa) model: 1.42E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 321.8651 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.927 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 : 4.248E+006 Log Koc: 6.628 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 = 2.521 (BCF = 331.6) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 6.4E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.833E+014 hours (7.638E+012 days) Half-Life from Model Lake : 2E+015 hours (8.332E+013 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 2.9e-008 0.798 1000 Water 3.88 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 2.66 3.89e+004 0 Persistence Time: 8.27e+003 hr
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