Try beta.chemspider
- 1 of 1 defined stereocentres
(3R)-4-(Benzyloxy)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoic acid
CC(C)(C)OC(=O)N[C@H](CC(=O)O)COCc1ccccc1
InChI=1S/C16H23NO5/c1-16(2,3)22-15(20)17-13(9-14(18)19)11-21-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m1/s1
BNSXKDBZQDOLAL-CYBMUJFWSA-N
CSID:2042271, http://www.chemspider.com/Chemical-Structure.2042271.html (accessed 05:04, Jul 9, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.70 (Adapted Stein & Brown method) Melting Pt (deg C): 160.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-007 (Modified Grain method) Subcooled liquid VP: 3.64E-006 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): 229 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2238.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.631E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -12.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3493 Biowin2 (Non-Linear Model) : 0.0437 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6346 (weeks-months) Biowin4 (Primary Survey Model) : 3.8223 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0333 Biowin6 (MITI Non-Linear Model): 0.0367 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1875 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): 0.000485 Pa (3.64E-006 mm Hg) Log Koa (Koawin est ): 15.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00618 Octanol/air (Koa) model: 627 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.183 Mackay model : 0.331 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.7715 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.514 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.257 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 82.06 Log Koc: 1.914 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 2.52E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.087E+011 hours (1.703E+010 days) Half-Life from Model Lake : 4.458E+012 hours (1.858E+011 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 2.72e-008 3.03 1000 Water 16.9 900 1000 Soil 83 1.8e+003 1000 Sediment 0.12 8.1e+003 0 Persistence Time: 1.62e+003 hr
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