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2-[2-(4-{3-[(1-Ethynylcyclohexyl)oxy]-2-hydroxypropyl}-1-piperazinyl)ethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
C#CC1(CCCCC1)OCC(CN2CCN(CC2)CCN3C(=O)c4cccc5c4c(ccc5)C3=O)O
InChI=1S/C29H35N3O4/c1-2-29(12-4-3-5-13-29)36-21-23(33)20-31-16-14-30(15-17-31)18-19-32-27(34)24-10-6-8-22-9-7-11-25(26(22)24)28(32)35/h1,6-11,23,33H,3-5,12-21H2
MNYVWKHKCGOJOS-UHFFFAOYSA-N
CSID:21097325, http://www.chemspider.com/Chemical-Structure.21097325.html (accessed 15:40, May 19, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.94 (Adapted Stein & Brown method) Melting Pt (deg C): 311.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-020 (Modified Grain method) Subcooled liquid VP: 3.85E-017 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): 0.3848 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 337.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Propargyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.918E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -20.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.902 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2686 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5468 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5316 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3101 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4869 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): 5.13E-015 Pa (3.85E-017 mm Hg) Log Koa (Koawin est ): 22.902 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.84E+008 Octanol/air (Koa) model: 1.96E+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 = 260.8152 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.527 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) 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 : 7449 Log Koc: 3.872 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 = 0.657 (BCF = 4.542) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 1.25E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.036E+019 hours (4.318E+017 days) Half-Life from Model Lake : 1.131E+020 hours (4.711E+018 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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 1.87e-005 0.984 1000 Water 10.6 4.32e+003 1000 Soil 89.2 8.64e+003 1000 Sediment 0.12 3.89e+004 0 Persistence Time: 5.13e+003 hr
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