Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(2S)-2-Hydroxy-N-[(2S)-2-hydroxypropyl]-3-(2-methylphenoxy)-1-propanaminium
O(c1ccccc1C)C[C@@H](O)C[NH2+]C[C@@H](O)C
InChI=1S/C13H21NO3/c1-10-5-3-4-6-13(10)17-9-12(16)8-14-7-11(2)15/h3-6,11-12,14-16H,7-9H2,1-2H3/p+1/t11-,12-/m0/s1
KTYRLWDXPLJGJZ-RYUDHWBXSA-O
CSID:6139240, http://www.chemspider.com/Chemical-Structure.6139240.html (accessed 10:01, Jul 18, 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) = 0.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.88 (Adapted Stein & Brown method) Melting Pt (deg C): 123.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.26E-008 (Modified Grain method) Subcooled liquid VP: 7.84E-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): 4.606e+004 log Kow used: 0.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6937e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-013 atm-m3/mole Group Method: 2.81E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.647E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.91 (KowWin est) Log Kaw used: -10.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2915 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8817 (weeks ) Biowin4 (Primary Survey Model) : 3.8132 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6726 Biowin6 (MITI Non-Linear Model): 0.6363 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3701 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000105 Pa (7.84E-007 mm Hg) Log Koa (Koawin est ): 11.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0287 Octanol/air (Koa) model: 0.148 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.509 Mackay model : 0.697 Octanol/air (Koa) model: 0.922 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.9443 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.937 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.603 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.91 (estimated) Volatilization from Water: Henry LC: 3.3E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.745E+009 hours (1.144E+008 days) Half-Life from Model Lake : 2.994E+010 hours (1.248E+009 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.61e-005 1.87 1000 Water 35.3 360 1000 Soil 64.7 720 1000 Sediment 0.0695 3.24e+003 0 Persistence Time: 604 hr
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