Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2R)-2-Hydroxy-3-(1H-indol-4-yloxy)-N-isopropyl-1-propanaminium
O[C@H](C[NH2+]C(C)C)COc1cccc2c1ccn2
InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/p+1/t11-/m1/s1
JZQKKSLKJUAGIC-LLVKDONJSA-O
CSID:5296504, http://www.chemspider.com/Chemical-Structure.5296504.html (accessed 14:05, May 21, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.48 Log Kow (Exper. database match) = 1.75 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.37 (Adapted Stein & Brown method) Melting Pt (deg C): 145.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.4E-009 (Modified Grain method) MP (exp database): 171 deg C Subcooled liquid VP: 2.07E-007 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): 7883 log Kow used: 1.75 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25953 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.653E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (exp database) Log Kaw used: -13.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0738 Biowin2 (Non-Linear Model) : 0.9813 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7767 (weeks ) Biowin4 (Primary Survey Model) : 3.7393 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4024 Biowin6 (MITI Non-Linear Model): 0.2138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4081 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): 2.76E-005 Pa (2.07E-007 mm Hg) Log Koa (Koawin est ): 15.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.109 Octanol/air (Koa) model: 252 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.797 Mackay model : 0.897 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 309.4810 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.884 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.847 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 660.4 Log Koc: 2.820 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 = -0.002 (BCF = 0.9943) log Kow used: 1.75 (expkow database) Volatilization from Water: Henry LC: 1.34E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.885E+011 hours (2.869E+010 days) Half-Life from Model Lake : 7.511E+012 hours (3.13E+011 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 2.68e-007 0.829 1000 Water 25.8 360 1000 Soil 74.1 720 1000 Sediment 0.0722 3.24e+003 0 Persistence Time: 681 hr
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