1-(2,3,6-Trimethoxyphenyl)-2-propanamine
CC(Cc1c(ccc(c1OC)OC)OC)N
InChI=1S/C12H19NO3/c1-8(13)7-9-10(14-2)5-6-11(15-3)12(9)16-4/h5-6,8H,7,13H2,1-4H3
OASZJWLOOFXASO-UHFFFAOYSA-N
CSID:28772, http://www.chemspider.com/Chemical-Structure.28772.html (accessed 10:42, Dec 4, 2023)
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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 313.18 (Adapted Stein & Brown method) Melting Pt (deg C): 89.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000231 (Modified Grain method) Subcooled liquid VP: 0.000966 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): 1.785e+004 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 953.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.836E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -8.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2445 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4765 (weeks-months) Biowin4 (Primary Survey Model) : 3.7288 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5726 Biowin6 (MITI Non-Linear Model): 0.4499 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7506 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): 0.129 Pa (0.000966 mm Hg) Log Koa (Koawin est ): 9.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33E-005 Octanol/air (Koa) model: 0.000813 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000841 Mackay model : 0.00186 Octanol/air (Koa) model: 0.0611 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.9966 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1871 Log Koc: 3.272 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 = 0.441 (BCF = 2.758) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 2.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.941E+006 hours (1.642E+005 days) Half-Life from Model Lake : 4.299E+007 hours (1.791E+006 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.00249 1.04 1000 Water 33.5 900 1000 Soil 66.4 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.15e+003 hr
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