Try beta.chemspider
- 2 of 2 defined stereocentres
O-(2-Methyl-2-propanyl)threonine
C[C@H]([C@@H](C(=O)O)N)OC(C)(C)C
InChI=1S/C8H17NO3/c1-5(6(9)7(10)11)12-8(2,3)4/h5-6H,9H2,1-4H3,(H,10,11)/t5-,6+/m1/s1
NMJINEMBBQVPGY-RITPCOANSA-N
CSID:5324260, http://www.chemspider.com/Chemical-Structure.5324260.html (accessed 09:19, Apr 25, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.90 (Adapted Stein & Brown method) Melting Pt (deg C): 223.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.82E-007 (Modified Grain method) Subcooled liquid VP: 7.68E-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): 2.407e+004 log Kow used: -1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4013e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.575E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.98 (KowWin est) Log Kaw used: -8.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3594 Biowin2 (Non-Linear Model) : 0.0532 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9802 (weeks ) Biowin4 (Primary Survey Model) : 3.8606 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3747 Biowin6 (MITI Non-Linear Model): 0.1805 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0413 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): 0.0102 Pa (7.68E-005 mm Hg) Log Koa (Koawin est ): 6.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000293 Octanol/air (Koa) model: 1.16E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0105 Mackay model : 0.0229 Octanol/air (Koa) model: 9.27E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.3148 E-12 cm3/molecule-sec Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.363 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0167 (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: -1.98 (estimated) Volatilization from Water: Henry LC: 5.43E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.427E+007 hours (5.947E+005 days) Half-Life from Model Lake : 1.557E+008 hours (6.488E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0013 4.73 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 578 hr
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