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1-(2,6-Dimethoxyphenyl)-2-(methylamino)ethanol
COc1cccc(OC)c1C(O)CNC
InChI=1S/C11H17NO3/c1-12-7-8(13)11-9(14-2)5-4-6-10(11)15-3/h4-6,8,12-13H,7H2,1-3H3
HSYSLTPRNLNOAG-UHFFFAOYSA-N
Date of deprecation: 13:33, Feb 22, 2024 Reason for deprecation: Deprecate record: Testing Bad record 2
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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) = 0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.35 (Adapted Stein & Brown method) Melting Pt (deg C): 94.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.27E-006 (Modified Grain method) Subcooled liquid VP: 3.4E-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): 1.683e+005 log Kow used: 0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7006e+005 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 : 2.28E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.201E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (KowWin est) Log Kaw used: -11.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2233 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8005 (weeks ) Biowin4 (Primary Survey Model) : 3.8699 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7341 Biowin6 (MITI Non-Linear Model): 0.7114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0362 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00453 Pa (3.4E-005 mm Hg) Log Koa (Koawin est ): 11.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000662 Octanol/air (Koa) model: 0.071 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0233 Mackay model : 0.0503 Octanol/air (Koa) model: 0.85 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 285.0997 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.012 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0368 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.25 Log Koc: 1.419 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 = 0.500 (BCF = 3.162) log Kow used: 0.43 (estimated) Volatilization from Water: Henry LC: 2.28E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.732E+009 hours (1.555E+008 days) Half-Life from Model Lake : 4.072E+010 hours (1.697E+009 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 5.42e-006 0.9 1000 Water 37.6 360 1000 Soil 62.3 720 1000 Sediment 0.0706 3.24e+003 0 Persistence Time: 588 hr
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