Try beta.chemspider
- 5 of 7 defined stereocentres
(3S,5S,8R,9S,14R)-8-Hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.0~1,11~.0~3,5~.0~3,9~]octadec-6-ene-12,17-dione
CN1C2[C@H](SSC3(C1=O)C[C@@]45[C@@H](O4)C=C[C@H]([C@@H]5ON3C2=O)O)c6ccc(c(c6O)OC)OC
InChI=1S/C21H22N2O8S2/c1-22-13-16(9-4-6-11(28-2)15(29-3)14(9)25)32-33-21(19(22)27)8-20-12(30-20)7-5-10(24)17(20)31-23(21)18(13)26/h4-7,10,12-13,16-17,24-25H,8H2,1-3H3/t10-,12+,13?,16-,17+,20+,21?/m1/s1
XOFUALCAHMHEHU-JWADHSSSSA-N
CSID:170032, http://www.chemspider.com/Chemical-Structure.170032.html (accessed 07:09, Apr 24, 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) = -0.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 691.34 (Adapted Stein & Brown method) Melting Pt (deg C): 301.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-019 (Modified Grain method) Subcooled liquid VP: 1.79E-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): 106.1 log Kow used: -0.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21099 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Phenols Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.832E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.52 (KowWin est) Log Kaw used: -21.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5454 Biowin2 (Non-Linear Model) : 0.1577 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7193 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3464 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2098 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5937 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): 2.39E-014 Pa (1.79E-016 mm Hg) Log Koa (Koawin est ): 20.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+008 Octanol/air (Koa) model: 1.78E+008 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 = 585.6816 E-12 cm3/molecule-sec Half-Life = 0.018 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.149 Min Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 895.5 Log Koc: 2.952 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.059E+008 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 4.826E+007 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.034 seconds [cis-isomer] Ka Half-Life at pH 7: 0.144 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.52 (estimated) Volatilization from Water: Henry LC: 1.02E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.276E+020 hours (5.319E+018 days) Half-Life from Model Lake : 1.393E+021 hours (5.802E+019 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 1.05e-006 0.332 1000 Water 53.7 4.32e+003 1000 Soil 46.2 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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