Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2S)-N-(2-Chloro-5-ethoxy-4-isopropoxybenzyl)-1-hydroxy-2-butanaminium
Clc1cc(OC(C)C)c(OCC)cc1C[NH2+][C@@H](CC)CO
InChI=1S/C16H26ClNO3/c1-5-13(10-19)18-9-12-7-15(20-6-2)16(8-14(12)17)21-11(3)4/h7-8,11,13,18-19H,5-6,9-10H2,1-4H3/p+1/t13-/m0/s1
QXWYBPQLLVWQGI-ZDUSSCGKSA-O
CSID:5798244, http://www.chemspider.com/Chemical-Structure.5798244.html (accessed 13:49, Aug 1, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.49 (Adapted Stein & Brown method) Melting Pt (deg C): 143.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-008 (Modified Grain method) Subcooled liquid VP: 2.35E-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): 202.3 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 284.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.97E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.081E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -10.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.705 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9911 Biowin2 (Non-Linear Model) : 0.9620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3628 (weeks-months) Biowin4 (Primary Survey Model) : 3.5537 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3729 Biowin6 (MITI Non-Linear Model): 0.1030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3297 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): 3.13E-005 Pa (2.35E-007 mm Hg) Log Koa (Koawin est ): 13.705 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0957 Octanol/air (Koa) model: 12.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.776 Mackay model : 0.885 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.7428 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.925 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 780.6 Log Koc: 2.892 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 = 1.083 (BCF = 12.1) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 6.97E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.493E+009 hours (6.22E+007 days) Half-Life from Model Lake : 1.629E+010 hours (6.786E+008 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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-005 1.85 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.403 8.1e+003 0 Persistence Time: 1.8e+003 hr
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