Try beta.chemspider
- 2 of 2 defined stereocentres
(2S)-1-(4-Ethoxyphenoxy)-3-{[(2S)-6-methyl-2-heptanyl]amino}-2-propanol
O(c1ccc(OCC)cc1)C[C@@H](O)CN[C@@H](C)CCCC(C)C
InChI=1S/C19H33NO3/c1-5-22-18-9-11-19(12-10-18)23-14-17(21)13-20-16(4)8-6-7-15(2)3/h9-12,15-17,20-21H,5-8,13-14H2,1-4H3/t16-,17-/m0/s1
UYGDJVDSLOZSTR-IRXDYDNUSA-N
CSID:6420128, http://www.chemspider.com/Chemical-Structure.6420128.html (accessed 13:20, Jun 14, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.86 (Adapted Stein & Brown method) Melting Pt (deg C): 141.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-008 (Modified Grain method) Subcooled liquid VP: 1.63E-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): 16.68 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.756E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -9.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1699 Biowin2 (Non-Linear Model) : 0.9942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5525 (weeks-months) Biowin4 (Primary Survey Model) : 3.7080 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5137 Biowin6 (MITI Non-Linear Model): 0.3516 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4605 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): 2.17E-005 Pa (1.63E-007 mm Hg) Log Koa (Koawin est ): 14.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.138 Octanol/air (Koa) model: 54.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.833 Mackay model : 0.917 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.1978 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.884 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2644 Log Koc: 3.422 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 = 2.019 (BCF = 104.5) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 2.65E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.974E+008 hours (1.656E+007 days) Half-Life from Model Lake : 4.335E+009 hours (1.806E+008 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 0.000127 1.77 1000 Water 10.3 900 1000 Soil 83.8 1.8e+003 1000 Sediment 5.87 8.1e+003 0 Persistence Time: 1.95e+003 hr
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