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N-{4-[(2-Chloro-4-fluorobenzyl)oxy]-3-methoxybenzyl}-2-methyl-2-propanamine
CC(C)(C)NCc1ccc(c(c1)OC)OCc2ccc(cc2Cl)F
InChI=1S/C19H23ClFNO2/c1-19(2,3)22-11-13-5-8-17(18(9-13)23-4)24-12-14-6-7-15(21)10-16(14)20/h5-10,22H,11-12H2,1-4H3
ZHMOENZYGAYSPV-UHFFFAOYSA-N
CSID:3906505, http://www.chemspider.com/Chemical-Structure.3906505.html (accessed 15:43, Jul 7, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.10 (Adapted Stein & Brown method) Melting Pt (deg C): 149.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-007 (Modified Grain method) Subcooled liquid VP: 7.39E-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): 2.739 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.61787 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.68E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.744E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -7.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1787 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5042 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2323 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1199 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2726 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): 0.000985 Pa (7.39E-006 mm Hg) Log Koa (Koawin est ): 12.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00304 Octanol/air (Koa) model: 0.984 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0991 Mackay model : 0.196 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.0294 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.010 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.222E+005 Log Koc: 5.087 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 = 3.223 (BCF = 1672) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 7.68E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.43E+006 hours (5.958E+004 days) Half-Life from Model Lake : 1.56E+007 hours (6.5E+005 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 0.00113 2.02 1000 Water 2.83 4.32e+003 1000 Soil 80.1 8.64e+003 1000 Sediment 17.1 3.89e+004 0 Persistence Time: 9.3e+003 hr
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