Try beta.chemspider
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1-{2-[(1,3-Benzodioxol-5-ylcarbamoyl)amino]-2-oxoethyl}-4-(4-fluorophenyl)piperazin-1-ium
Fc1ccc(cc1)N2CC[NH+](CC2)CC(=O)NC(=O)Nc3ccc4OCOc4c3
InChI=1S/C20H21FN4O4/c21-14-1-4-16(5-2-14)25-9-7-24(8-10-25)12-19(26)23-20(27)22-15-3-6-17-18(11-15)29-13-28-17/h1-6,11H,7-10,12-13H2,(H2,22,23,26,27)/p+1
CHQQZBCKVXBFDI-UHFFFAOYSA-O
CSID:7714136, http://www.chemspider.com/Chemical-Structure.7714136.html (accessed 04:33, Aug 1, 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) = 0.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.32 (Adapted Stein & Brown method) Melting Pt (deg C): 268.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.89E-014 (Modified Grain method) Subcooled liquid VP: 2.3E-011 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): 542.4 log Kow used: 0.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8588.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.750E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.88 (KowWin est) Log Kaw used: -14.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3583 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3804 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6880 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4289 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0045 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): 3.07E-009 Pa (2.3E-011 mm Hg) Log Koa (Koawin est ): 15.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 978 Octanol/air (Koa) model: 1.22E+003 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 = 385.5838 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.973 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 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 : 125.9 Log Koc: 2.100 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: 0.88 (estimated) Volatilization from Water: Henry LC: 3.74E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.133E+013 hours (1.305E+012 days) Half-Life from Model Lake : 3.417E+014 hours (1.424E+013 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 2.23e-005 0.592 1000 Water 48.6 4.32e+003 1000 Soil 51.3 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.65e+003 hr
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