N-(3-Methoxypropyl)-4-[2-methyl-4-(2-methyl-2-propanyl)phenoxy]-1-butanamine
Cc1cc(ccc1OCCCCNCCCOC)C(C)(C)C
InChI=1S/C19H33NO2/c1-16-15-17(19(2,3)4)9-10-18(16)22-14-7-6-11-20-12-8-13-21-5/h9-10,15,20H,6-8,11-14H2,1-5H3
QRTSKUYNILRXQF-UHFFFAOYSA-N
CSID:1717149, http://www.chemspider.com/Chemical-Structure.1717149.html (accessed 01:29, Apr 19, 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) = 5.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.54 (Adapted Stein & Brown method) Melting Pt (deg C): 129.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-006 (Modified Grain method) Subcooled liquid VP: 4.04E-005 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): 3.974 log Kow used: 5.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9568 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-009 atm-m3/mole Group Method: 3.79E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.716E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -6.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4103 Biowin2 (Non-Linear Model) : 0.0708 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1904 (months ) Biowin4 (Primary Survey Model) : 3.2928 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5087 Biowin6 (MITI Non-Linear Model): 0.2194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1945 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): 0.00539 Pa (4.04E-005 mm Hg) Log Koa (Koawin est ): 11.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000557 Octanol/air (Koa) model: 0.101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0197 Mackay model : 0.0427 Octanol/air (Koa) model: 0.89 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.9301 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.911 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0312 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.054E+004 Log Koc: 4.023 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 = 2.316 (BCF = 207) log Kow used: 5.22 (estimated) Volatilization from Water: Henry LC: 3.79E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.709E+005 hours (1.129E+004 days) Half-Life from Model Lake : 2.955E+006 hours (1.231E+005 days) Removal In Wastewater Treatment: Total removal: 83.55 percent Total biodegradation: 0.72 percent Total sludge adsorption: 82.84 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 0.00988 1.82 1000 Water 5.86 1.44e+003 1000 Soil 65.5 2.88e+003 1000 Sediment 28.6 1.3e+004 0 Persistence Time: 3.29e+003 hr
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