- 1 of 1 defined stereocentres
(2S)-1-{4-[Bis(4-fluorophenyl)methyl]-1-piperazinyl}-3-(7H-purin-6-ylsulfanyl)-2-propanol
c1cc(ccc1C(c2ccc(cc2)F)N3CCN(CC3)C[C@@H](CSc4c5c(nc[nH]5)ncn4)O)F
InChI=1S/C25H26F2N6OS/c26-19-5-1-17(2-6-19)23(18-3-7-20(27)8-4-18)33-11-9-32(10-12-33)13-21(34)14-35-25-22-24(29-15-28-22)30-16-31-25/h1-8,15-16,21,23,34H,9-14H2,(H,28,29,30,31)/t21-/m0/s1
JOMBZLFCXNSKEQ-NRFANRHFSA-N
CSID:65036, http://www.chemspider.com/Chemical-Structure.65036.html (accessed 10:45, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 694.95 (Adapted Stein & Brown method) Melting Pt (deg C): 303.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-019 (Modified Grain method) Subcooled liquid VP: 1.37E-016 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): 98.42 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12706 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.971E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -21.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3606 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9383 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7117 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5395 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6960 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): 1.83E-014 Pa (1.37E-016 mm Hg) Log Koa (Koawin est ): 23.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E+008 Octanol/air (Koa) model: 5.38E+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 = 428.7138 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.963 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 : 3.176E+005 Log Koc: 5.502 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 = 0.356 (BCF = 2.268) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 1.85E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.052E+019 hours (2.938E+018 days) Half-Life from Model Lake : 7.694E+020 hours (3.206E+019 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 1.03e-006 0.599 1000 Water 17.8 4.32e+003 1000 Soil 82.2 8.64e+003 1000 Sediment 0.0978 3.89e+004 0 Persistence Time: 3.68e+003 hr
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