Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2S)-3-(2-Furylmethoxy)-2-hydroxy-N-[4-methoxy-3-(methoxycarbonyl)benzyl]-1-propanaminium
O=C(OC)c1cc(ccc1OC)C[NH2+]C[C@H](O)COCc2occc2
InChI=1S/C18H23NO6/c1-22-17-6-5-13(8-16(17)18(21)23-2)9-19-10-14(20)11-24-12-15-4-3-7-25-15/h3-8,14,19-20H,9-12H2,1-2H3/p+1/t14-/m0/s1
MOAIELVTRULRJH-AWEZNQCLSA-O
CSID:7745971, http://www.chemspider.com/Chemical-Structure.7745971.html (accessed 06:58, Apr 24, 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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.00 (Adapted Stein & Brown method) Melting Pt (deg C): 180.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-010 (Modified Grain method) Subcooled liquid VP: 6.98E-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): 5927 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 90488 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.295E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -14.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8525 Biowin2 (Non-Linear Model) : 0.9598 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6849 (weeks-months) Biowin4 (Primary Survey Model) : 3.8127 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3945 Biowin6 (MITI Non-Linear Model): 0.1290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3785 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): 9.31E-007 Pa (6.98E-009 mm Hg) Log Koa (Koawin est ): 16.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.22 Octanol/air (Koa) model: 3.13E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.5887 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.595 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 123.5 Log Koc: 2.092 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.458E-002 L/mol-sec Kb Half-Life at pH 8: 231.997 days Kb Half-Life at pH 7: 6.352 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.420 (BCF = 0.3798) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 3.11E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.519E+013 hours (1.466E+012 days) Half-Life from Model Lake : 3.839E+014 hours (1.6E+013 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 6.04e-008 1.19 1000 Water 37.9 900 1000 Soil 62 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.1e+003 hr
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