- 2 of 3 defined stereocentres
Dimethyl (2S)-2-{[(3S)-3-acetamido-4-(benzyloxy)-4-oxobutanoyl]amino}-6-hydroxyheptanedioate
O=C(OC)C(O)CCC[C@@H](C(=O)OC)NC(=O)C[C@@H](C(=O)OCc1ccccc1)NC(=O)C
InChI=1S/C22H30N2O9/c1-14(25)23-17(21(29)33-13-15-8-5-4-6-9-15)12-19(27)24-16(20(28)31-2)10-7-11-18(26)22(30)32-3/h4-6,8-9,16-18,26H,7,10-13H2,1-3H3,(H,23,25)(H,24,27)/t16-,17-,18?/m0/s1
VVSSNYOWGNCIHV-UBFHEZILSA-N
CSID:8679789, http://www.chemspider.com/Chemical-Structure.8679789.html (accessed 10:08, Apr 19, 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) = -0.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.10 (Adapted Stein & Brown method) Melting Pt (deg C): 280.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.21E-018 (Modified Grain method) Subcooled liquid VP: 5.45E-015 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): 73.39 log Kow used: -0.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.1267e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.62E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.866E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.13 (KowWin est) Log Kaw used: -15.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7551 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6625 (weeks-months) Biowin4 (Primary Survey Model) : 4.4068 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8022 Biowin6 (MITI Non-Linear Model): 0.7551 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5500 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): 7.27E-013 Pa (5.45E-015 mm Hg) Log Koa (Koawin est ): 15.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.13E+006 Octanol/air (Koa) model: 1.23E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.3557 E-12 cm3/molecule-sec Half-Life = 0.279 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.346 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 887.2 Log Koc: 2.948 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.443E-001 L/mol-sec Kb Half-Life at pH 8: 10.777 days Kb Half-Life at pH 7: 107.774 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.13 (estimated) Volatilization from Water: Henry LC: 3.62E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.493E+014 hours (1.456E+013 days) Half-Life from Model Lake : 3.811E+015 hours (1.588E+014 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 0.0157 6.69 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.0893 8.1e+003 0 Persistence Time: 960 hr
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