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5-Methyl-N-[3-(4-methyl-1-piperazinyl)propyl]-3-[2-(2-methyl-1-piperidinyl)-2-oxoethyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
Cc1c2c(ncn(c2=O)CC(=O)N3CCCCC3C)sc1C(=O)NCCCN4CCN(CC4)C
InChI=1S/C24H36N6O3S/c1-17-7-4-5-10-30(17)19(31)15-29-16-26-23-20(24(29)33)18(2)21(34-23)22(32)25-8-6-9-28-13-11-27(3)12-14-28/h16-17H,4-15H2,1-3H3,(H,25,32)
BTRVCQYILCUYGX-UHFFFAOYSA-N
CSID:2692418, http://www.chemspider.com/Chemical-Structure.2692418.html (accessed 20:27, 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) = 0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 714.49 (Adapted Stein & Brown method) Melting Pt (deg C): 312.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-017 (Modified Grain method) Subcooled liquid VP: 6.82E-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): 241.4 log Kow used: 0.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.49E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.065E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.64 (KowWin est) Log Kaw used: -21.846 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.486 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7895 Biowin2 (Non-Linear Model) : 0.5683 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3722 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1145 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1087 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.3254 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): 9.09E-012 Pa (6.82E-014 mm Hg) Log Koa (Koawin est ): 22.486 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.3E+005 Octanol/air (Koa) model: 7.52E+009 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 = 260.9960 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.507 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 : 5.464E+004 Log Koc: 4.737 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 = 0.500 (BCF = 3.162) log Kow used: 0.64 (estimated) Volatilization from Water: Henry LC: 3.49E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.708E+020 hours (1.545E+019 days) Half-Life from Model Lake : 4.046E+021 hours (1.686E+020 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 9.59e-010 0.984 1000 Water 50.7 4.32e+003 1000 Soil 49.2 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 1.59e+003 hr
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