- 1 of 1 defined stereocentres
N-{4-[(6-{4-[(1R)-1-(4-Fluorophenyl)ethyl]-1-piperazinyl}-4-pyrimidinyl)oxy]-1,3-benzothiazol-2-yl}acetamide
C[C@H](c1ccc(cc1)F)N2CCN(CC2)c3cc(ncn3)Oc4cccc5c4nc(s5)NC(=O)C
InChI=1S/C25H25FN6O2S/c1-16(18-6-8-19(26)9-7-18)31-10-12-32(13-11-31)22-14-23(28-15-27-22)34-20-4-3-5-21-24(20)30-25(35-21)29-17(2)33/h3-9,14-16H,10-13H2,1-2H3,(H,29,30,33)/t16-/m1/s1
QUHZTEMPQQZPNB-MRXNPFEDSA-N
CSID:9527301, http://www.chemspider.com/Chemical-Structure.9527301.html (accessed 05:57, Mar 29, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.83 (Adapted Stein & Brown method) Melting Pt (deg C): 294.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.9E-016 (Modified Grain method) Subcooled liquid VP: 7.85E-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): 0.2434 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 165.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.104E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -20.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3654 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0818 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8571 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4398 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1685 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): 1.05E-010 Pa (7.85E-013 mm Hg) Log Koa (Koawin est ): 25.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.87E+004 Octanol/air (Koa) model: 2.96E+012 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 = 193.9062 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.662 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 : 6.647E+005 Log Koc: 5.823 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 = 2.470 (BCF = 295.4) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 2.67E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.867E+019 hours (2.028E+018 days) Half-Life from Model Lake : 5.309E+020 hours (2.212E+019 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 1.1e-010 1.32 1000 Water 3.93 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 2.31 3.89e+004 0 Persistence Time: 8.22e+003 hr
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