Try beta.chemspider
- 1 of 1 defined stereocentres
4-[(1R)-2-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-1-hydroxyethyl]phenol
COc1ccc(cc1OC)CCNC[C@@H](c2ccc(cc2)O)O
InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3/t16-/m0/s1
VHSBBVZJABQOSG-INIZCTEOSA-N
CSID:4470601, http://www.chemspider.com/Chemical-Structure.4470601.html (accessed 22:51, May 2, 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) = 1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.61 (Adapted Stein & Brown method) Melting Pt (deg C): 190.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.64E-011 (Modified Grain method) Subcooled liquid VP: 4.74E-009 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): 2.365e+004 log Kow used: 1.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12300 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.526E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.41 (KowWin est) Log Kaw used: -15.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3433 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5475 (weeks-months) Biowin4 (Primary Survey Model) : 3.6880 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5088 Biowin6 (MITI Non-Linear Model): 0.2876 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7190 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): 6.32E-007 Pa (4.74E-009 mm Hg) Log Koa (Koawin est ): 17.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.75 Octanol/air (Koa) model: 6.08E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.1340 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.705 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3090 Log Koc: 3.490 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 = -0.267 (BCF = 0.5408) log Kow used: 1.41 (estimated) Volatilization from Water: Henry LC: 2.54E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.107E+014 hours (1.711E+013 days) Half-Life from Model Lake : 4.48E+015 hours (1.867E+014 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 7.16e-009 1.41 1000 Water 34.6 900 1000 Soil 65.3 1.8e+003 1000 Sediment 0.0834 8.1e+003 0 Persistence Time: 1.16e+003 hr
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