Try beta.chemspider
- 2 of 2 defined stereocentres
Methyl (2R,3S)-3-acetoxy-2-[(ethoxycarbonyl)amino]-5,5-dimethoxypentanoate
O=C(OC)[C@H](NC(=O)OCC)[C@@H](OC(=O)C)CC(OC)OC
InChI=1S/C13H23NO8/c1-6-21-13(17)14-11(12(16)20-5)9(22-8(2)15)7-10(18-3)19-4/h9-11H,6-7H2,1-5H3,(H,14,17)/t9-,11+/m0/s1
INBOQAJCUZJVRI-GXSJLCMTSA-N
CSID:9567971, http://www.chemspider.com/Chemical-Structure.9567971.html (accessed 19:06, May 16, 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) = 0.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.61 (Adapted Stein & Brown method) Melting Pt (deg C): 24.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000232 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5588 log Kow used: 0.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1634e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.755E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.25 (KowWin est) Log Kaw used: -12.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.316 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3277 Biowin2 (Non-Linear Model) : 0.6804 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7054 (weeks-months) Biowin4 (Primary Survey Model) : 4.0162 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3520 Biowin6 (MITI Non-Linear Model): 0.2695 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1781 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): 0.0309 Pa (0.000232 mm Hg) Log Koa (Koawin est ): 12.316 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7E-005 Octanol/air (Koa) model: 0.508 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00349 Mackay model : 0.0077 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.6599 E-12 cm3/molecule-sec Half-Life = 0.361 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.327 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00559 (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]: Total Kb for pH > 8 at 25 deg C : 5.904E-002 L/mol-sec Kb Half-Life at pH 8: 135.871 days Kb Half-Life at pH 7: 3.720 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.25 (estimated) Volatilization from Water: Henry LC: 2.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.998E+010 hours (2.082E+009 days) Half-Life from Model Lake : 5.452E+011 hours (2.272E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.91e-007 8.65 1000 Water 45.3 900 1000 Soil 54.6 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 988 hr
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