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4-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-N-(4-fluorobenzyl)benzamide
c1cc(ccc1CNC(=O)c2ccc(cc2)COc3ccc4c(c3)CCC4)F
InChI=1S/C24H22FNO2/c25-22-11-6-17(7-12-22)15-26-24(27)20-8-4-18(5-9-20)16-28-23-13-10-19-2-1-3-21(19)14-23/h4-14H,1-3,15-16H2,(H,26,27)
RDABSWVOTHTZBT-UHFFFAOYSA-N
CSID:861865, http://www.chemspider.com/Chemical-Structure.861865.html (accessed 15:45, Jun 14, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.95 (Adapted Stein & Brown method) Melting Pt (deg C): 227.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-011 (Modified Grain method) Subcooled liquid VP: 4.48E-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): 0.09857 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30298 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.51E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.524E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -8.734 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3784 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8997 (months ) Biowin4 (Primary Survey Model) : 3.5152 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2272 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3478 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): 5.97E-007 Pa (4.48E-009 mm Hg) Log Koa (Koawin est ): 14.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.02 Octanol/air (Koa) model: 36.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 282.7265 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.239 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.443750 E-17 cm3/molecule-sec Half-Life = 0.100 Days (at 7E11 mol/cm3) Half-Life = 2.403 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.22E+005 Log Koc: 5.086 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 = 3.487 (BCF = 3068) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 4.51E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.515E+007 hours (1.048E+006 days) Half-Life from Model Lake : 2.744E+008 hours (1.143E+007 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 0.00865 0.659 1000 Water 5.49 1.44e+003 1000 Soil 52.6 2.88e+003 1000 Sediment 41.9 1.3e+004 0 Persistence Time: 3.02e+003 hr
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