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1-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)-1,4-diazepane
C1CN(CCN(C1)CCOC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CCCC4=CC=CC=C4
InChI=1S/C29H34F2N2O/c30-27-13-9-25(10-14-27)29(26-11-15-28(31)16-12-26)34-23-22-33-19-5-18-32(20-21-33)17-4-8-24-6-2-1-3-7-24/h1-3,6-7,9-16,29H,4-5,8,17-23H2
DUNNQMCSUALPMK-UHFFFAOYSA-N
CSID:9013162, http://www.chemspider.com/Chemical-Structure.9013162.html (accessed 12:11, May 4, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.88 (Adapted Stein & Brown method) Melting Pt (deg C): 221.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.23E-011 (Modified Grain method) Subcooled liquid VP: 9.11E-009 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): 0.0539 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29612 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.200E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -10.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.6687 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.7875 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5550 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4658 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1781 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): 1.21E-006 Pa (9.11E-009 mm Hg) Log Koa (Koawin est ): 17.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.47 Octanol/air (Koa) model: 4.06E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 249.3619 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.515 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.002E+007 Log Koc: 7.477 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 = 4.130 (BCF = 1.35e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 2.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.572E+009 hours (1.905E+008 days) Half-Life from Model Lake : 4.988E+010 hours (2.078E+009 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 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 3.89e-005 1.03 1000 Water 0.946 4.32e+003 1000 Soil 57.2 8.64e+003 1000 Sediment 41.8 3.89e+004 0 Persistence Time: 1.37e+004 hr
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