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N-[4-(Allyloxy)-3-chloro-5-methoxybenzyl]-2-methyl-2-propanamine
CC(C)(C)NCc1cc(c(c(c1)Cl)OCC=C)OC
InChI=1S/C15H22ClNO2/c1-6-7-19-14-12(16)8-11(9-13(14)18-5)10-17-15(2,3)4/h6,8-9,17H,1,7,10H2,2-5H3
OUYQYUFTURJBOX-UHFFFAOYSA-N
CSID:1655955, http://www.chemspider.com/Chemical-Structure.1655955.html (accessed 22:06, Apr 26, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.88 (Adapted Stein & Brown method) Melting Pt (deg C): 109.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-005 (Modified Grain method) Subcooled liquid VP: 0.000195 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): 55.85 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.632 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 : 1.07E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.939E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -6.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.389 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6637 Biowin2 (Non-Linear Model) : 0.6998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0615 (months ) Biowin4 (Primary Survey Model) : 3.3170 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3957 Biowin6 (MITI Non-Linear Model): 0.0818 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0782 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): 0.026 Pa (0.000195 mm Hg) Log Koa (Koawin est ): 10.389 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000115 Octanol/air (Koa) model: 0.00601 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00415 Mackay model : 0.00915 Octanol/air (Koa) model: 0.325 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.5298 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.933 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): 0.00665 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6382 Log Koc: 3.805 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 = 2.405 (BCF = 254.2) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 1.07E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.218E+004 hours (3841 days) Half-Life from Model Lake : 1.006E+006 hours (4.191E+004 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 0.0244 1.73 1000 Water 10.9 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 3.53 1.3e+004 0 Persistence Time: 2.12e+003 hr
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