Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(2R)-N-[(2R)-2-Hydroxy-3-(3-methoxyphenoxy)propyl]-2-butanaminium
CC[C@@H](C)[NH2+]C[C@H](COc1cccc(c1)OC)O
InChI=1S/C14H23NO3/c1-4-11(2)15-9-12(16)10-18-14-7-5-6-13(8-14)17-3/h5-8,11-12,15-16H,4,9-10H2,1-3H3/p+1/t11-,12-/m1/s1
DKKSGKTWOPLXOM-VXGBXAGGSA-O
CSID:1542441, http://www.chemspider.com/Chemical-Structure.1542441.html (accessed 01:43, May 15, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.84 (Adapted Stein & Brown method) Melting Pt (deg C): 107.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.6E-007 (Modified Grain method) Subcooled liquid VP: 4.94E-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): 4581 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12938 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.42E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.530E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -10.581 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2033 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7075 (weeks-months) Biowin4 (Primary Survey Model) : 3.8092 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6243 Biowin6 (MITI Non-Linear Model): 0.5510 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6280 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): 0.000659 Pa (4.94E-006 mm Hg) Log Koa (Koawin est ): 12.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00455 Octanol/air (Koa) model: 0.914 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.141 Mackay model : 0.267 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 315.6091 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.401 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 147.8 Log Koc: 2.170 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 = 0.185 (BCF = 1.531) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 6.42E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.452E+009 hours (6.048E+007 days) Half-Life from Model Lake : 1.584E+010 hours (6.598E+008 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 7.29e-006 0.813 1000 Water 23.2 900 1000 Soil 76.7 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 1.42e+003 hr
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