Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
4-{(2S)-2-Hydroxy-3-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]propyl}morpholin-4-ium
O[C@@H](C[NH+]1CCOCC1)COc2ccc(cc2)C(C)(C)CC(C)(C)C
InChI=1S/C21H35NO3/c1-20(2,3)16-21(4,5)17-6-8-19(9-7-17)25-15-18(23)14-22-10-12-24-13-11-22/h6-9,18,23H,10-16H2,1-5H3/p+1/t18-/m0/s1
HCDZDROJBVKKKH-SFHVURJKSA-O
CSID:5516073, http://www.chemspider.com/Chemical-Structure.5516073.html (accessed 15:16, Jun 16, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.95 (Adapted Stein & Brown method) Melting Pt (deg C): 159.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-009 (Modified Grain method) Subcooled liquid VP: 5.12E-008 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): 20.03 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 367.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.60E-013 atm-m3/mole Group Method: 1.07E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.868E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -10.640 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0487 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8409 (months ) Biowin4 (Primary Survey Model) : 2.9454 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2920 Biowin6 (MITI Non-Linear Model): 0.0645 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2012 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): 6.83E-006 Pa (5.12E-008 mm Hg) Log Koa (Koawin est ): 14.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.439 Octanol/air (Koa) model: 135 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.972 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.9705 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.652 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1051 Log Koc: 3.022 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 = 1.807 (BCF = 64.11) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 1.07E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.023E+010 hours (4.262E+008 days) Half-Life from Model Lake : 1.116E+011 hours (4.65E+009 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 1.02e-005 1.3 1000 Water 8.36 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.2 1.3e+004 0 Persistence Time: 2.95e+003 hr
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