2-Amino-1-(2,5-diethoxyphenyl)-1-propanol
O(c1ccc(OCC)cc1C(O)C(N)C)CC
InChI=1S/C13H21NO3/c1-4-16-10-6-7-12(17-5-2)11(8-10)13(15)9(3)14/h6-9,13,15H,4-5,14H2,1-3H3
BGSGDJXRVUYFFR-UHFFFAOYSA-N
CSID:9428457, http://www.chemspider.com/Chemical-Structure.9428457.html (accessed 05:31, Jun 3, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.30 (Adapted Stein & Brown method) Melting Pt (deg C): 110.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.41E-007 (Modified Grain method) Subcooled liquid VP: 5.84E-006 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): 1.898e+004 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17782 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.395E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (KowWin est) Log Kaw used: -11.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2100 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7385 (weeks-months) Biowin4 (Primary Survey Model) : 3.8294 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6494 Biowin6 (MITI Non-Linear Model): 0.6040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8964 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): 0.000779 Pa (5.84E-006 mm Hg) Log Koa (Koawin est ): 12.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00385 Octanol/air (Koa) model: 0.566 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.122 Mackay model : 0.236 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.3281 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.185 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.179 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 99.64 Log Koc: 1.998 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 = -0.302 (BCF = 0.4989) log Kow used: 1.36 (estimated) Volatilization from Water: Henry LC: 2.43E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.727E+009 hours (1.553E+008 days) Half-Life from Model Lake : 4.066E+010 hours (1.694E+009 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 3.35e-006 2.37 1000 Water 35.5 900 1000 Soil 64.4 1.8e+003 1000 Sediment 0.0837 8.1e+003 0 Persistence Time: 1.14e+003 hr
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