Try beta.chemspider
- 5 of 5 defined stereocentres
3-[({(1S,5R,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)sulfanyl]benzaldehyde
C[C@](CO)([C@@H]([C@@]12C(=O)N[C@@]([C@@H](CCO1)CSc3cccc(c3)C=O)(C(=O)N2)O)O)O
InChI=1S/C19H24N2O8S/c1-17(27,10-23)14(24)19-16(26)20-18(28,15(25)21-19)12(5-6-29-19)9-30-13-4-2-3-11(7-13)8-22/h2-4,7-8,12,14,23-24,27-28H,5-6,9-10H2,1H3,(H,20,26)(H,21,25)/t12-,14-,17-,18+,19-/m0/s1
LVFCJUVYCSPOOY-KRJMWWHISA-N
CSID:4450437, http://www.chemspider.com/Chemical-Structure.4450437.html (accessed 16:20, 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 748.86 (Adapted Stein & Brown method) Melting Pt (deg C): 328.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-023 (Modified Grain method) Subcooled liquid VP: 6.06E-020 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): 165.2 log Kow used: 1.19 (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 : 7.35E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.753E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -15.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6611 Biowin2 (Non-Linear Model) : 0.9504 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8146 (months ) Biowin4 (Primary Survey Model) : 3.6086 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7263 Biowin6 (MITI Non-Linear Model): 0.2741 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9473 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): 8.08E-018 Pa (6.06E-020 mm Hg) Log Koa (Koawin est ): 16.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.71E+011 Octanol/air (Koa) model: 1.26E+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 = 179.8170 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.714 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 = -0.435 (BCF = 0.3677) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 7.35E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.672E+014 hours (6.966E+012 days) Half-Life from Model Lake : 1.824E+015 hours (7.599E+013 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.076 1.43 1000 Water 46.9 1.44e+003 1000 Soil 52.9 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 834 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight