Try beta.chemspider
- 1 of 2 defined stereocentres
2-{4-[(2S)-2-[(3-Carboxypropanoyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy}succinic acid
O=C(O)CCC(=O)N[C@H](C(=O)NCCCCC)Cc1ccc(OC(C(=O)O)CC(=O)O)cc1
InChI=1S/C22H30N2O9/c1-2-3-4-11-23-21(30)16(24-18(25)9-10-19(26)27)12-14-5-7-15(8-6-14)33-17(22(31)32)13-20(28)29/h5-8,16-17H,2-4,9-13H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,28,29)(H,31,32)/t16-,17?/m0/s1
JQEOIKODJAHHEG-BHWOMJMDSA-N
CSID:9147874, http://www.chemspider.com/Chemical-Structure.9147874.html (accessed 23:06, Apr 24, 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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 775.19 (Adapted Stein & Brown method) Melting Pt (deg C): 341.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.93E-019 (Modified Grain method) Subcooled liquid VP: 1.55E-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): 17.74 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1461 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 : 2.62E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.360E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -23.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4588 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3190 (days-weeks ) Biowin4 (Primary Survey Model) : 5.0199 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5385 Biowin6 (MITI Non-Linear Model): 0.2208 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6119 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.07E-013 Pa (1.55E-015 mm Hg) Log Koa (Koawin est ): 26.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+007 Octanol/air (Koa) model: 3.09E+013 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 = 73.9633 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.735 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 : 4.589E+004 Log Koc: 4.662 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: 2.13 (estimated) Volatilization from Water: Henry LC: 2.62E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.827E+022 hours (2.011E+021 days) Half-Life from Model Lake : 5.265E+023 hours (2.194E+022 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 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 1.37e-009 3.47 1000 Water 21.8 208 1000 Soil 78.1 416 1000 Sediment 0.0799 1.87e+003 0 Persistence Time: 446 hr
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