Try beta.chemspider
3-[5-(Aminomethyl)-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethyl-1-propanamine
Fc1ccc(cc1)C3(OCc2cc(ccc23)CN)CCCN(C)C
InChI=1S/C20H25FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,13-14,22H2,1-2H3
ADGFGICBGFREFM-UHFFFAOYSA-N
CSID:9647757, http://www.chemspider.com/Chemical-Structure.9647757.html (accessed 19:12, Apr 24, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.43 (Adapted Stein & Brown method) Melting Pt (deg C): 165.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-007 (Modified Grain method) Subcooled liquid VP: 3.91E-006 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): 136.7 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 230.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.394E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -10.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.157 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8015 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6153 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9794 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1348 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4168 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): 0.000521 Pa (3.91E-006 mm Hg) Log Koa (Koawin est ): 14.157 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00575 Octanol/air (Koa) model: 35.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.172 Mackay model : 0.315 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.3533 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.948 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.244 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.006E+005 Log Koc: 5.002 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 = 1.819 (BCF = 65.91) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 3.17E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.347E+009 hours (1.395E+008 days) Half-Life from Model Lake : 3.651E+010 hours (1.521E+009 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 7.62e-007 1.9 1000 Water 5.49 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 0.316 3.89e+004 0 Persistence Time: 7.17e+003 hr
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