1-(3,4,5-Trimethoxyphenyl)-2-nonanamine
CCCCCCCC(Cc1cc(c(c(c1)OC)OC)OC)N
InChI=1S/C18H31NO3/c1-5-6-7-8-9-10-15(19)11-14-12-16(20-2)18(22-4)17(13-14)21-3/h12-13,15H,5-11,19H2,1-4H3
UKLPFTJPSYHWML-UHFFFAOYSA-N
CSID:2313128, http://www.chemspider.com/Chemical-Structure.2313128.html (accessed 08:52, Mar 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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.66 (Adapted Stein & Brown method) Melting Pt (deg C): 138.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-006 (Modified Grain method) Subcooled liquid VP: 1.85E-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): 27.79 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.78532 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.963E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -7.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3129 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5889 (weeks-months) Biowin4 (Primary Survey Model) : 3.8765 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6187 Biowin6 (MITI Non-Linear Model): 0.4866 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5888 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): 0.00247 Pa (1.85E-005 mm Hg) Log Koa (Koawin est ): 11.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00122 Octanol/air (Koa) model: 0.0798 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0421 Mackay model : 0.0887 Octanol/air (Koa) model: 0.865 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.3147 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.584 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0654 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.558E+004 Log Koc: 4.878 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 = 2.544 (BCF = 350) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 1.22E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.442E+005 hours (3.518E+004 days) Half-Life from Model Lake : 9.21E+006 hours (3.837E+005 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 0.00746 0.986 1000 Water 11.7 900 1000 Soil 83.8 1.8e+003 1000 Sediment 4.5 8.1e+003 0 Persistence Time: 1.7e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight