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- 2 of 2 defined stereocentres
(2S)-2-{[3-(1,3-Benzodioxol-5-yl)-N-benzoyl-L-alanyl]amino}pentanedioate
c1ccc(cc1)C(=O)N[C@@H](Cc2ccc3c(c2)OCO3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]
InChI=1S/C22H22N2O8/c25-19(26)9-7-15(22(29)30)23-21(28)16(24-20(27)14-4-2-1-3-5-14)10-13-6-8-17-18(11-13)32-12-31-17/h1-6,8,11,15-16H,7,9-10,12H2,(H,23,28)(H,24,27)(H,25,26)(H,29,30)/p-2/t15-,16-/m0/s1
NQZGEXXWEDHYJR-HOTGVXAUSA-L
CSID:1711025, http://www.chemspider.com/Chemical-Structure.1711025.html (accessed 15:17, Jun 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) = 1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 741.64 (Adapted Stein & Brown method) Melting Pt (deg C): 325.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.1E-018 (Modified Grain method) Subcooled liquid VP: 1.26E-014 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): 186.5 log Kow used: 1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 196.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.592E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.11 (KowWin est) Log Kaw used: -21.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.405 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5492 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6732 (weeks-months) Biowin4 (Primary Survey Model) : 4.4820 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4292 Biowin6 (MITI Non-Linear Model): 0.1385 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6369 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): 1.68E-012 Pa (1.26E-014 mm Hg) Log Koa (Koawin est ): 22.405 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+006 Octanol/air (Koa) model: 6.24E+009 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 = 82.8187 E-12 cm3/molecule-sec Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.550 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 : 3001 Log Koc: 3.477 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: 1.11 (estimated) Volatilization from Water: Henry LC: 1.24E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.931E+019 hours (4.138E+018 days) Half-Life from Model Lake : 1.083E+021 hours (4.514E+019 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 2.96e-008 3.1 1000 Water 39.3 900 1000 Soil 60.6 1.8e+003 1000 Sediment 0.0851 8.1e+003 0 Persistence Time: 1.08e+003 hr
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