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1-(3-Fluoro-4-methylphenyl)-3-[2-(4-phenyl-1-piperazinyl)ethyl]urea
Cc1ccc(cc1F)NC(=O)NCCN2CCN(CC2)c3ccccc3
InChI=1S/C20H25FN4O/c1-16-7-8-17(15-19(16)21)23-20(26)22-9-10-24-11-13-25(14-12-24)18-5-3-2-4-6-18/h2-8,15H,9-14H2,1H3,(H2,22,23,26)
CCVGNBZRLYLTRW-UHFFFAOYSA-N
CSID:20311783, http://www.chemspider.com/Chemical-Structure.20311783.html (accessed 14:03, Jun 16, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.69 (Adapted Stein & Brown method) Melting Pt (deg C): 209.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-010 (Modified Grain method) Subcooled liquid VP: 4.2E-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): 8.049 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.713 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.715E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -13.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.312 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4599 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4421 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7073 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2156 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6587 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): 5.6E-006 Pa (4.2E-008 mm Hg) Log Koa (Koawin est ): 17.312 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.536 Octanol/air (Koa) model: 5.04E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.951 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 325.2663 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.676 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.694E+004 Log Koc: 4.886 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 = 1.867 (BCF = 73.66) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 2.55E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.335E+012 hours (1.806E+011 days) Half-Life from Model Lake : 4.729E+013 hours (1.97E+012 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 1.44e-008 0.789 1000 Water 5.28 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 0.358 3.89e+004 0 Persistence Time: 7.29e+003 hr
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