Try beta.chemspider
- 7 of 7 defined stereocentres
(1'R,2S,3'S,4'S,5R,7'R,10'R)-3'-Hydroxy-10'-(hydroxymethyl)-4,4,5,11'-tetramethyl-3,9',12'-trioxodihydro-3H-spiro[furan-2,5'-[13]thia[8,11]diazatetracyclo[8.2.1.0~1,8~.0~3,7~]tridecan]-4'-yl acetate
C[C@@H]1C(C(=O)[C@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@@]45N3C(=O)[C@@](S4)(N(C5=O)C)CO)O)(C)C
InChI=1S/C20H26N2O8S/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(8-23,31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3/t9-,11-,13+,17+,18-,19-,20-/m1/s1
ITMLCHOGYDYPNT-OQIMMBKLSA-N
CSID:391183, http://www.chemspider.com/Chemical-Structure.391183.html (accessed 20:32, Apr 25, 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) = 4.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.16 (Adapted Stein & Brown method) Melting Pt (deg C): 274.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.6E-018 (Modified Grain method) Subcooled liquid VP: 3.13E-015 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): 0.4144 log Kow used: 4.13 (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 : 1.25E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.081E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.13 (KowWin est) Log Kaw used: -16.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.422 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0242 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2948 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1621 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7037 Biowin6 (MITI Non-Linear Model): 0.1150 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): 4.17E-013 Pa (3.13E-015 mm Hg) Log Koa (Koawin est ): 20.422 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.19E+006 Octanol/air (Koa) model: 6.49E+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 = 114.4894 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.121 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]: 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 = 2.480 (BCF = 302.3) log Kow used: 4.13 (estimated) Volatilization from Water: Henry LC: 1.25E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.986E+014 hours (4.161E+013 days) Half-Life from Model Lake : 1.089E+016 hours (4.539E+014 days) Removal In Wastewater Treatment: Total removal: 36.33 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.96 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 0.00108 2.24 1000 Water 4.04 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 2.44 3.89e+004 0 Persistence Time: 7.92e+003 hr
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