Try beta.chemspider
- 6 of 7 defined stereocentres
(1R,3S,5S,8R,9S,15R)-8-Hydroxy-15-(2-hydroxy-3,4-dimethoxyphenyl)-4,10-dioxa-14,16-dithia-11,18-diazapentacyclo[11.3.2.0~1,11~.0~3,5~.0~3,9~]octadec-6-ene-12,17-dione
O=C3N6O[C@@H]1[C@]2(O[C@H]2\C=C/[C@H]1O)C[C@]64S[C@@H](SC3NC4=O)c5ccc(OC)c(OC)c5O
InChI=1S/C20H20N2O8S2/c1-27-10-5-3-8(12(24)13(10)28-2)17-31-15-16(25)22-20(32-17,18(26)21-15)7-19-11(29-19)6-4-9(23)14(19)30-22/h3-6,9,11,14-15,17,23-24H,7H2,1-2H3,(H,21,26)/t9-,11+,14+,15?,17-,19+,20-/m1/s1
LYWPXXGMXYXLKV-HHLAEUTOSA-N
CSID:8655705, http://www.chemspider.com/Chemical-Structure.8655705.html (accessed 18:46, Jul 1, 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) = 1.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 712.39 (Adapted Stein & Brown method) Melting Pt (deg C): 311.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-020 (Modified Grain method) Subcooled liquid VP: 3.73E-017 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): 133.2 log Kow used: 1.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3587e+005 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 : 1.13E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.068E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.00 (KowWin est) Log Kaw used: -21.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5521 Biowin2 (Non-Linear Model) : 0.1860 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7503 (months ) Biowin4 (Primary Survey Model) : 3.3667 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2512 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5142 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): 4.97E-015 Pa (3.73E-017 mm Hg) Log Koa (Koawin est ): 22.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03E+008 Octanol/air (Koa) model: 5.31E+009 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 = 461.2322 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.697 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 : 691.8 Log Koc: 2.840 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 = 0.071 (BCF = 1.177) log Kow used: 1.00 (estimated) Volatilization from Water: Henry LC: 1.13E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.136E+020 hours (4.732E+018 days) Half-Life from Model Lake : 1.239E+021 hours (5.163E+019 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 6.98e-006 0.396 1000 Water 43.2 1.44e+003 1000 Soil 56.7 2.88e+003 1000 Sediment 0.0925 1.3e+004 0 Persistence Time: 1.29e+003 hr
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