Try beta.chemspider
1-(1,3-Benzodioxol-5-yl)-N-{2-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}methanamine
COc1cccc(c1OCc2ccc(cc2)F)CNCc3ccc4c(c3)OCO4
InChI=1S/C23H22FNO4/c1-26-21-4-2-3-18(23(21)27-14-16-5-8-19(24)9-6-16)13-25-12-17-7-10-20-22(11-17)29-15-28-20/h2-11,25H,12-15H2,1H3
DDFXLWOKZHFUEW-UHFFFAOYSA-N
CSID:2413716, http://www.chemspider.com/Chemical-Structure.2413716.html (accessed 06:01, Jun 1, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.33 (Adapted Stein & Brown method) Melting Pt (deg C): 206.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.31E-010 (Modified Grain method) Subcooled liquid VP: 6.07E-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): 35.99 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.66E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.057E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -9.565 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5278 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8092 (months ) Biowin4 (Primary Survey Model) : 3.4687 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0140 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2219 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): 8.09E-006 Pa (6.07E-008 mm Hg) Log Koa (Koawin est ): 13.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.371 Octanol/air (Koa) model: 2.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.931 Mackay model : 0.967 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 409.8717 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.789 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8065 Log Koc: 3.907 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 = 1.974 (BCF = 94.27) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 6.66E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.748E+008 hours (7.284E+006 days) Half-Life from Model Lake : 1.907E+009 hours (7.946E+007 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 0.000643 0.514 1000 Water 9.48 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.756 1.3e+004 0 Persistence Time: 2.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight