Try beta.chemspider
- Charge
1-[(5,7-Dimethyl-2-oxo-2H-chromen-4-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
Fc1ccccc1N2CC[NH+](CC2)CC=3c4c(OC(=O)C=3)cc(cc4C)C
InChI=1S/C22H23FN2O2/c1-15-11-16(2)22-17(13-21(26)27-20(22)12-15)14-24-7-9-25(10-8-24)19-6-4-3-5-18(19)23/h3-6,11-13H,7-10,14H2,1-2H3/p+1
GEROCZZYBKECQS-UHFFFAOYSA-O
CSID:6031860, http://www.chemspider.com/Chemical-Structure.6031860.html (accessed 04:34, Jun 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.49 (Adapted Stein & Brown method) Melting Pt (deg C): 210.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E-010 (Modified Grain method) Subcooled liquid VP: 3.57E-008 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): 11.14 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.232 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.22E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.653E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -9.671 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.951 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3639 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4634 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8484 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0802 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9855 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): 4.76E-006 Pa (3.57E-008 mm Hg) Log Koa (Koawin est ): 13.951 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.63 Octanol/air (Koa) model: 21.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.981 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.4617 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.809E+004 Log Koc: 4.833 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 = 2.594 (BCF = 392.7) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 5.22E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.147E+008 hours (8.946E+006 days) Half-Life from Model Lake : 2.342E+009 hours (9.759E+007 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.000291 0.76 1000 Water 3.88 4.32e+003 1000 Soil 92.7 8.64e+003 1000 Sediment 3.43 3.89e+004 0 Persistence Time: 8.11e+003 hr
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