Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2R)-N-(2-Furylmethyl)-2-hydroxy-3-phenoxy-1-propanaminium
c1ccc(cc1)OC[C@@H](C[NH2+]Cc2ccco2)O
InChI=1S/C14H17NO3/c16-12(9-15-10-14-7-4-8-17-14)11-18-13-5-2-1-3-6-13/h1-8,12,15-16H,9-11H2/p+1/t12-/m1/s1
XWAFEMUPOVKNGE-GFCCVEGCSA-O
CSID:1550146, http://www.chemspider.com/Chemical-Structure.1550146.html (accessed 09:53, May 5, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.37 (Adapted Stein & Brown method) Melting Pt (deg C): 124.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-007 (Modified Grain method) Subcooled liquid VP: 2.15E-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): 1.094e+004 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26246 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.484E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -10.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.406 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2024 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8010 (weeks ) Biowin4 (Primary Survey Model) : 3.7457 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4243 Biowin6 (MITI Non-Linear Model): 0.2738 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6577 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): 0.000287 Pa (2.15E-006 mm Hg) Log Koa (Koawin est ): 12.406 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0105 Octanol/air (Koa) model: 0.625 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.274 Mackay model : 0.456 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.9310 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.365 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 821.9 Log Koc: 2.915 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 = -0.126 (BCF = 0.749) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 3.74E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.462E+009 hours (1.026E+008 days) Half-Life from Model Lake : 2.686E+010 hours (1.119E+009 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 1.1e-005 1.16 1000 Water 27.9 360 1000 Soil 72 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 662 hr
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