9-{3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl}-1,3-dimethylpyrimido[2,1-f]purine-2,4,8(1H,3H,9H)-trione
Clc5cccc(N4CCN(CCCN3c2nc1c(C(=O)N(C(=O)N1C)C)n2\C=C/C3=O)CC4)c5
InChI=1S/C23H26ClN7O3/c1-26-20-19(21(33)27(2)23(26)34)31-10-7-18(32)30(22(31)25-20)9-4-8-28-11-13-29(14-12-28)17-6-3-5-16(24)15-17/h3,5-7,10,15H,4,8-9,11-14H2,1-2H3
JDZPUIZBTRXVIX-UHFFFAOYSA-N
CSID:8800058, http://www.chemspider.com/Chemical-Structure.8800058.html (accessed 08:54, Apr 18, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 753.24 (Adapted Stein & Brown method) Melting Pt (deg C): 330.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-018 (Modified Grain method) Subcooled liquid VP: 6.14E-015 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): 5.544 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5598 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.424E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -20.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1344 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3593 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6136 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4913 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3738 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): 8.19E-013 Pa (6.14E-015 mm Hg) Log Koa (Koawin est ): 23.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.66E+006 Octanol/air (Koa) model: 5.11E+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 = 278.0341 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.698 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 4425 Log Koc: 3.646 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 = 1.296 (BCF = 19.77) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 4.58E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.812E+019 hours (1.172E+018 days) Half-Life from Model Lake : 3.068E+020 hours (1.278E+019 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 4.98e-008 0.862 1000 Water 10.9 4.32e+003 1000 Soil 89 8.64e+003 1000 Sediment 0.118 3.89e+004 0 Persistence Time: 5.05e+003 hr
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