Try beta.chemspider
- 6 of 7 defined stereocentres
(1R,3S,4S,5R,7R,10S)-3-Hydroxy-10-(hydroxymethyl)-4',4',5',14-tetramethyl-3',9,13-trioxodihydro-3'H-spiro[11,12-dithia-8,14-diazatetracyclo[8.2.2.0~1,8~.0~3,7~]tetradecane-5,2'-furan]-4-yl acetate
O=C2N3[C@H]5[C@@](O)(C[C@]31SS[C@@]2(N(C1=O)C)CO)[C@H](OC(=O)C)[C@]4(OC(C)C(C4=O)(C)C)C5
InChI=1S/C20H26N2O8S2/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,32-31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3/t9?,11-,13+,17+,18+,19-,20+/m1/s1
KTAIGLOGMSQPCG-USIPOCEMSA-N
CSID:7981197, http://www.chemspider.com/Chemical-Structure.7981197.html (accessed 22:59, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.22 (Adapted Stein & Brown method) Melting Pt (deg C): 289.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-019 (Modified Grain method) Subcooled liquid VP: 2.5E-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): 2.653 log Kow used: 2.95 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.926E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -16.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.053 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0089 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2239 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1159 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6083 Biowin6 (MITI Non-Linear Model): 0.0490 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8089 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): 3.33E-014 Pa (2.5E-016 mm Hg) Log Koa (Koawin est ): 19.053 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9E+007 Octanol/air (Koa) model: 2.77E+006 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 = 337.7894 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.799 Min 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 : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.570 (BCF = 37.12) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 1.93E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.692E+014 hours (2.788E+013 days) Half-Life from Model Lake : 7.3E+015 hours (3.042E+014 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 0.0075 0.76 1000 Water 9.51 4.32e+003 1000 Soil 90.2 8.64e+003 1000 Sediment 0.236 3.89e+004 0 Persistence Time: 3.97e+003 hr
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