Try beta.chemspider
- 2 of 4 defined stereocentres
(8S,9S)-8,9-Dihydroxy-5,12-dimethyl-7,10-dioxo-4,13-dioxa-6,11-diazahexadecane-1,16-dioic acid
O=C(O)CCOC(NC(=O)[C@@H](O)[C@H](O)C(=O)NC(OCCC(=O)O)C)C
InChI=1S/C14H24N2O10/c1-7(25-5-3-9(17)18)15-13(23)11(21)12(22)14(24)16-8(2)26-6-4-10(19)20/h7-8,11-12,21-22H,3-6H2,1-2H3,(H,15,23)(H,16,24)(H,17,18)(H,19,20)/t7?,8?,11-,12-/m0/s1
PEDLPUDPTXPQKO-KBOCCFJNSA-N
CSID:8285817, http://www.chemspider.com/Chemical-Structure.8285817.html (accessed 19:00, Apr 29, 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) = -3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.47 (Adapted Stein & Brown method) Melting Pt (deg C): 294.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-019 (Modified Grain method) Subcooled liquid VP: 1.23E-016 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): 4.217e+005 log Kow used: -3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 3.93E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.472E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.90 (KowWin est) Log Kaw used: -18.794 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.894 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7549 Biowin2 (Non-Linear Model) : 0.4142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2820 (days-weeks ) Biowin4 (Primary Survey Model) : 4.7204 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5172 Biowin6 (MITI Non-Linear Model): 0.2206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8937 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): 1.64E-014 Pa (1.23E-016 mm Hg) Log Koa (Koawin est ): 14.894 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E+008 Octanol/air (Koa) model: 192 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 = 168.3340 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.762 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 : 10 Log Koc: 1.000 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: -3.90 (estimated) Volatilization from Water: Henry LC: 3.93E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.905E+017 hours (1.211E+016 days) Half-Life from Model Lake : 3.17E+018 hours (1.321E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.00217 1.52 1000 Water 34.5 208 1000 Soil 65.4 416 1000 Sediment 0.0597 1.87e+003 0 Persistence Time: 385 hr
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