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2-{4-[(Butylamino)methyl]-2-methoxyphenoxy}-N-(2-methyl-2-propanyl)acetamide
CCCCNCc1ccc(c(c1)OC)OCC(=O)NC(C)(C)C
InChI=1S/C18H30N2O3/c1-6-7-10-19-12-14-8-9-15(16(11-14)22-5)23-13-17(21)20-18(2,3)4/h8-9,11,19H,6-7,10,12-13H2,1-5H3,(H,20,21)
PDLXHPUBIREZCV-UHFFFAOYSA-N
CSID:1417223, http://www.chemspider.com/Chemical-Structure.1417223.html (accessed 09:22, Aug 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.18 (Adapted Stein & Brown method) Melting Pt (deg C): 192.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.09E-009 (Modified Grain method) Subcooled liquid VP: 3.45E-007 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): 26.11 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 485.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.07E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.896E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -11.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1463 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4268 (weeks-months) Biowin4 (Primary Survey Model) : 3.9011 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5395 Biowin6 (MITI Non-Linear Model): 0.2523 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4380 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): 4.6E-005 Pa (3.45E-007 mm Hg) Log Koa (Koawin est ): 14.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0652 Octanol/air (Koa) model: 92.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.702 Mackay model : 0.839 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.4249 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.901 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8394 Log Koc: 3.924 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 = 1.590 (BCF = 38.93) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 6.07E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.732E+010 hours (7.217E+008 days) Half-Life from Model Lake : 1.889E+011 hours (7.873E+009 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 2e-006 1.8 1000 Water 13 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.276 8.1e+003 0 Persistence Time: 1.77e+003 hr
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