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Benzyl {2-[4-(4-fluorophenyl)-1-piperazinyl]-2-(2-furyl)ethyl}carbamate
c1ccc(cc1)COC(=O)NCC(c2ccco2)N3CCN(CC3)c4ccc(cc4)F
InChI=1S/C24H26FN3O3/c25-20-8-10-21(11-9-20)27-12-14-28(15-13-27)22(23-7-4-16-30-23)17-26-24(29)31-18-19-5-2-1-3-6-19/h1-11,16,22H,12-15,17-18H2,(H,26,29)
ASNILPDOVJQAJO-UHFFFAOYSA-N
CSID:10178462, http://www.chemspider.com/Chemical-Structure.10178462.html (accessed 06:30, Jun 6, 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): 501.34 (Adapted Stein & Brown method) Melting Pt (deg C): 213.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-010 (Modified Grain method) Subcooled liquid VP: 2.54E-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): 4.91 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.613 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.871E-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: -13.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.197 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4669 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3221 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8727 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5820 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6689 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): 3.39E-006 Pa (2.54E-008 mm Hg) Log Koa (Koawin est ): 18.197 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.886 Octanol/air (Koa) model: 3.86E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 297.1245 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.919 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.417E+006 Log Koc: 6.151 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.992E-004 L/mol-sec Kb Half-Life at pH 8: 31.412 years Kb Half-Life at pH 7: 314.117 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.597 (BCF = 395.4) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 2.96E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.07E+012 hours (1.696E+011 days) Half-Life from Model Lake : 4.441E+013 hours (1.85E+012 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 2.41e-008 0.864 1000 Water 3.79 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.35 3.89e+004 0 Persistence Time: 8.35e+003 hr
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