- Charge
- 1 of 1 defined stereocentres
(2R)-N-(2-Cyanoethyl)-2-hydroxy-N-isobutyl-3-[4-methoxy-2-(2-methyl-2-propanyl)phenoxy]-1-propanaminium
N#CCC[NH+](CC(C)C)C[C@@H](O)COc1ccc(OC)cc1C(C)(C)C
InChI=1S/C21H34N2O3/c1-16(2)13-23(11-7-10-22)14-17(24)15-26-20-9-8-18(25-6)12-19(20)21(3,4)5/h8-9,12,16-17,24H,7,11,13-15H2,1-6H3/p+1/t17-/m1/s1
QJUXSCMRLRQLII-QGZVFWFLSA-O
CSID:6498447, http://www.chemspider.com/Chemical-Structure.6498447.html (accessed 22:21, Apr 19, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.61 (Adapted Stein & Brown method) Melting Pt (deg C): 178.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.82E-011 (Modified Grain method) Subcooled liquid VP: 3.85E-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): 22.99 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 121.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-015 atm-m3/mole Group Method: 3.15E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.037E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -13.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9153 Biowin2 (Non-Linear Model) : 0.9848 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8925 (months ) Biowin4 (Primary Survey Model) : 3.1018 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4125 Biowin6 (MITI Non-Linear Model): 0.1118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0497 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): 5.13E-007 Pa (3.85E-009 mm Hg) Log Koa (Koawin est ): 16.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.84 Octanol/air (Koa) model: 1.28E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.0820 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.509 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1558 Log Koc: 3.193 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 = 1.443 (BCF = 27.73) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 3.15E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.539E+010 hours (1.475E+009 days) Half-Life from Model Lake : 3.861E+011 hours (1.609E+010 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 4.21e-005 3.02 1000 Water 8.98 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.07 1.3e+004 0 Persistence Time: 2.85e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight