- Charge
2-Hydroxy-N-(2-methyl-2-propanyl)-3-[(5-oxo-5,6,7,8-tetrahydro-1-naphthalenyl)oxy]-1-propanaminium
CC(C)(C)[NH2+]C[C@H](COc1cccc2c1CCCC2=O)O
InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1
IXHBTMCLRNMKHZ-UHFFFAOYSA-O
CSID:21240882, http://www.chemspider.com/Chemical-Structure.21240882.html (accessed 16:53, Mar 28, 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) = 2.48 Log Kow (Exper. database match) = 2.40 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.12 (Adapted Stein & Brown method) Melting Pt (deg C): 153.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-009 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 1252 log Kow used: 2.40 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18478 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.592E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (exp database) Log Kaw used: -12.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9309 Biowin2 (Non-Linear Model) : 0.8517 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3721 (weeks-months) Biowin4 (Primary Survey Model) : 3.4330 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4781 Biowin6 (MITI Non-Linear Model): 0.2525 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4027 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): 1.43E-005 Pa (1.07E-007 mm Hg) Log Koa (Koawin est ): 14.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.21 Octanol/air (Koa) model: 118 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.884 Mackay model : 0.944 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.1399 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.176 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 162.5 Log Koc: 2.211 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 = -0.342 (BCF = 0.455) log Kow used: 2.40 (expkow database) Volatilization from Water: Henry LC: 1.28E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.808E+010 hours (3.253E+009 days) Half-Life from Model Lake : 8.518E+011 hours (3.549E+010 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 1.11e-006 2.35 1000 Water 17.1 900 1000 Soil 82.8 1.8e+003 1000 Sediment 0.117 8.1e+003 0 Persistence Time: 1.61e+003 hr
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