Try beta.chemspider
- 4 of 5 defined stereocentres
3-[({(1S,6R)-6-Hydroxy-8,10-dioxo-1-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]dec-5-yl}methyl)amino]benzaldehyde
O=Cc1cc(ccc1)NCC2[C@]3(O)NC(=O)[C@](OCC2)(NC3=O)[C@@H](O)[C@](O)(C)CO
InChI=1S/C19H25N3O8/c1-17(28,10-24)14(25)19-16(27)21-18(29,15(26)22-19)12(5-6-30-19)8-20-13-4-2-3-11(7-13)9-23/h2-4,7,9,12,14,20,24-25,28-29H,5-6,8,10H2,1H3,(H,21,27)(H,22,26)/t12?,14-,17-,18+,19-/m0/s1
RMBCWKDAQIYOFR-XQSMDEBESA-N
CSID:8701674, http://www.chemspider.com/Chemical-Structure.8701674.html (accessed 00:01, May 2, 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) = 0.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 737.30 (Adapted Stein & Brown method) Melting Pt (deg C): 323.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.62E-023 (Modified Grain method) Subcooled liquid VP: 1.55E-019 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): 69.78 log Kow used: 0.22 (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: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.286E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.22 (KowWin est) Log Kaw used: -17.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.316 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4355 Biowin2 (Non-Linear Model) : 0.7839 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7173 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5248 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6193 Biowin6 (MITI Non-Linear Model): 0.1534 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2251 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): 2.07E-017 Pa (1.55E-019 mm Hg) Log Koa (Koawin est ): 17.316 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+011 Octanol/air (Koa) model: 5.08E+004 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 = 196.8013 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.652 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: 0.22 (estimated) Volatilization from Water: Henry LC: 1.96E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.147E+015 hours (2.561E+014 days) Half-Life from Model Lake : 6.706E+016 hours (2.794E+015 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 0.0604 1.3 1000 Water 58.2 4.32e+003 1000 Soil 41.6 8.64e+003 1000 Sediment 0.117 3.89e+004 0 Persistence Time: 965 hr
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