Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-4-[(2-Methyl-2-propanyl)oxy]-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutanoic acid
CC(C)(C)OC(=O)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI=1S/C13H23NO6/c1-12(2,3)19-9(15)7-8(10(16)17)14-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H,14,18)(H,16,17)/t8-/m0/s1
PHJDCONJXLIIPW-QMMMGPOBSA-N
CSID:5374203, http://www.chemspider.com/Chemical-Structure.5374203.html (accessed 18:24, May 21, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.11 (Adapted Stein & Brown method) Melting Pt (deg C): 106.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-005 (Modified Grain method) Subcooled liquid VP: 0.000124 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): 850.7 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23664 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.905E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -11.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.930 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5684 Biowin2 (Non-Linear Model) : 0.7660 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5937 (weeks-months) Biowin4 (Primary Survey Model) : 3.9316 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4692 Biowin6 (MITI Non-Linear Model): 0.3582 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0910 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): 0.0165 Pa (0.000124 mm Hg) Log Koa (Koawin est ): 12.930 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000181 Octanol/air (Koa) model: 2.09 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00651 Mackay model : 0.0143 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.0022 E-12 cm3/molecule-sec Half-Life = 0.594 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.130 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0104 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.39 Log Koc: 1.093 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.433E-003 L/mol-sec Kb Half-Life at pH 8: 3.414 years Kb Half-Life at pH 7: 34.140 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 2.23E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.466E+009 hours (1.861E+008 days) Half-Life from Model Lake : 4.872E+010 hours (2.03E+009 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 2.24e-006 14.3 1000 Water 25.1 900 1000 Soil 74.8 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.37e+003 hr
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