Try beta.chemspider
- 5 of 5 defined stereocentres
(1S,5R,6R)-6-Hydroxy-1-{(S)-hydroxy[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl}-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]dec-5-yl 3-formylbenzoate
O=Cc1cccc(c1)C(=O)O[C@H]2[C@@]3(O)C(=O)N[C@@](OCC2)(C(=O)N3)[C@@H](O)[C@]4(OC(OC4)(C)C)C
InChI=1S/C22H26N2O10/c1-19(2)32-11-20(3,34-19)16(27)22-18(29)23-21(30,17(28)24-22)14(7-8-31-22)33-15(26)13-6-4-5-12(9-13)10-25/h4-6,9-10,14,16,27,30H,7-8,11H2,1-3H3,(H,23,29)(H,24,28)/t14-,16+,20+,21-,22+/m1/s1
LWDKTAAFULPVFH-MLOKNLRPSA-N
CSID:8847650, http://www.chemspider.com/Chemical-Structure.8847650.html (accessed 12:59, May 4, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 728.41 (Adapted Stein & Brown method) Melting Pt (deg C): 319.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.14E-022 (Modified Grain method) Subcooled liquid VP: 1.89E-018 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): 2.385 log Kow used: 3.06 (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 Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.413E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -16.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.883 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2202 Biowin2 (Non-Linear Model) : 0.0389 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4814 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4804 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7882 Biowin6 (MITI Non-Linear Model): 0.2636 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0880 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): 2.52E-016 Pa (1.89E-018 mm Hg) Log Koa (Koawin est ): 19.883 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E+010 Octanol/air (Koa) model: 1.87E+007 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 = 161.5356 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.795 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]: Total Kb for pH > 8 at 25 deg C : 4.998E-003 L/mol-sec Kb Half-Life at pH 8: 4.394 years Kb Half-Life at pH 7: 43.943 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.008 (BCF = 10.19) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 3.68E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.48E+015 hours (1.45E+014 days) Half-Life from Model Lake : 3.796E+016 hours (1.582E+015 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.018 1.59 1000 Water 9.18 4.32e+003 1000 Soil 90.5 8.64e+003 1000 Sediment 0.302 3.89e+004 0 Persistence Time: 3.86e+003 hr
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