Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-1-[(2-Methyl-2-propanyl)amino]-3-phenoxy-2-propanol
CC(C)(C)NC[C@@H](COc1ccccc1)O
InChI=1S/C13H21NO2/c1-13(2,3)14-9-11(15)10-16-12-7-5-4-6-8-12/h4-8,11,14-15H,9-10H2,1-3H3/t11-/m0/s1
DTCRATFVXVJSBT-NSHDSACASA-N
CSID:661726, http://www.chemspider.com/Chemical-Structure.661726.html (accessed 05:13, Jun 13, 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) = 1.87 Log Kow (Exper. database match) = 1.50 Exper. Ref: Mauleon,D et al. (1988) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.85 (Adapted Stein & Brown method) Melting Pt (deg C): 93.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.71E-006 (Modified Grain method) Subcooled liquid VP: 3.51E-005 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): 1.763e+004 log Kow used: 1.50 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35596 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.285E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (exp database) Log Kaw used: -9.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0299 Biowin2 (Non-Linear Model) : 0.9877 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6418 (weeks-months) Biowin4 (Primary Survey Model) : 3.6268 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5955 Biowin6 (MITI Non-Linear Model): 0.4846 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3784 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): 0.00468 Pa (3.51E-005 mm Hg) Log Koa (Koawin est ): 10.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000641 Octanol/air (Koa) model: 0.0174 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0226 Mackay model : 0.0488 Octanol/air (Koa) model: 0.582 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.1103 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.135 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0357 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 153.4 Log Koc: 2.186 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 = -0.195 (BCF = 0.6383) log Kow used: 1.50 (expkow database) Volatilization from Water: Henry LC: 1.09E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.027E+007 hours (3.345E+006 days) Half-Life from Model Lake : 8.757E+008 hours (3.649E+007 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.000128 2.27 1000 Water 32.9 900 1000 Soil 67 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.19e+003 hr
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