Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(1S,9S,11S,19Z,22R)-9,11-Dihydroxy-22-methyl-6,23-dioxa-26-thia-2,17,27-triazatricyclo[17.5.2.1~4,7~]heptacosa-4,7(27),12,14,19-pentaene-3,18,24-trione
O=C3O[C@H](C)C/C=C2\SC[C@H]3NC(=O)c1nc(oc1)C[C@@H](O)C[C@H](O)/C=C/C=C\CNC2=O
InChI=1S/C22H27N3O7S/c1-13-6-7-18-21(29)23-8-4-2-3-5-14(26)9-15(27)10-19-24-16(11-31-19)20(28)25-17(12-33-18)22(30)32-13/h2-5,7,11,13-15,17,26-27H,6,8-10,12H2,1H3,(H,23,29)(H,25,28)/b4-2+,5-3+,18-7-/t13-,14-,15+,17-/m1/s1
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CSID:8429934, http://www.chemspider.com/Chemical-Structure.8429934.html (accessed 05:50, May 5, 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) = -1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 798.75 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-024 (Modified Grain method) Subcooled liquid VP: 7.56E-021 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): 355.8 log Kow used: -1.01 (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: Esters Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.614E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.01 (KowWin est) Log Kaw used: -21.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4868 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4208 (weeks-months) Biowin4 (Primary Survey Model) : 3.9890 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3233 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8489 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): 1.01E-018 Pa (7.56E-021 mm Hg) Log Koa (Koawin est ): 20.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.98E+012 Octanol/air (Koa) model: 5.38E+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 = 232.2113 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.553 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 33.137501 E-17 cm3/molecule-sec Half-Life = 0.035 Days (at 7E11 mol/cm3) Half-Life = 49.800 Min 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 : 265.5 Log Koc: 2.424 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: -1.01 (estimated) Volatilization from Water: Henry LC: 1.09E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.174E+020 hours (4.891E+018 days) Half-Life from Model Lake : 1.281E+021 hours (5.335E+019 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 0.0224 0.474 1000 Water 50.6 900 1000 Soil 49.3 1.8e+003 1000 Sediment 0.0972 8.1e+003 0 Persistence Time: 707 hr
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