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1-(3-{Allyl[2-(3-methoxyphenyl)ethyl]amino}propyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C\C=C)CCc4cccc(OC)c4
InChI=1S/C30H31FN2O2/c1-3-16-33(18-14-23-6-4-7-28(20-23)34-2)17-5-15-30(26-9-11-27(31)12-10-26)29-13-8-24(21-32)19-25(29)22-35-30/h3-4,6-13,19-20H,1,5,14-18,22H2,2H3
UUXSMNGWNYRSGD-UHFFFAOYSA-N
CSID:8088229, http://www.chemspider.com/Chemical-Structure.8088229.html (accessed 15:51, May 17, 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) = 6.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.60 (Adapted Stein & Brown method) Melting Pt (deg C): 240.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-012 (Modified Grain method) Subcooled liquid VP: 8.24E-010 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): 0.01291 log Kow used: 6.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00025522 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.851E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.65 (KowWin est) Log Kaw used: -11.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5295 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0613 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6745 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1743 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0013 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): 1.1E-007 Pa (8.24E-010 mm Hg) Log Koa (Koawin est ): 17.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.3 Octanol/air (Koa) model: 1.2E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.7014 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.673 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.002E+006 Log Koc: 6.699 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 = 4.417 (BCF = 2.611e+004) log Kow used: 6.65 (estimated) Volatilization from Water: Henry LC: 2.24E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.67E+009 hours (2.363E+008 days) Half-Life from Model Lake : 6.186E+010 hours (2.577E+009 days) Removal In Wastewater Treatment: Total removal: 93.61 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.83 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 0.000343 1.27 1000 Water 0.758 4.32e+003 1000 Soil 53.9 8.64e+003 1000 Sediment 45.3 3.89e+004 0 Persistence Time: 1.41e+004 hr
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