Try beta.chemspider
- 6 of 6 defined stereocentres
(3a'S,4'S,5'R,6a'S)-5'-Acetamidotetrahydro-3a'H-spiro[cyclohexane-1,2'-cyclopenta[d][1,3]dioxol]-4'-yl ethyl (2R,3R)-1,4-dioxaspiro[4.5]decane-2,3-dicarboxylate
O=C(OCC)[C@@H]4OC5(O[C@H]4C(=O)O[C@H]1[C@H](NC(=O)C)C[C@@H]2OC3(O[C@H]12)CCCCC3)CCCCC5
InChI=1S/C25H37NO9/c1-3-30-22(28)20-21(35-25(34-20)12-8-5-9-13-25)23(29)31-18-16(26-15(2)27)14-17-19(18)33-24(32-17)10-6-4-7-11-24/h16-21H,3-14H2,1-2H3,(H,26,27)/t16-,17+,18+,19+,20-,21-/m1/s1
NBGQGWWVJOZSSH-ZZAJFKAYSA-N
CSID:8680803, http://www.chemspider.com/Chemical-Structure.8680803.html (accessed 04:45, May 8, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.24 (Adapted Stein & Brown method) Melting Pt (deg C): 249.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.25E-013 (Modified Grain method) Subcooled liquid VP: 2.56E-010 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): 0.1363 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 318.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.78E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.425E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -16.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6872 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8713 (months ) Biowin4 (Primary Survey Model) : 3.4503 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5349 Biowin6 (MITI Non-Linear Model): 0.0342 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3022 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): 3.41E-008 Pa (2.56E-010 mm Hg) Log Koa (Koawin est ): 21.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.9 Octanol/air (Koa) model: 2.55E+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 = 63.8792 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.009 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 : 2.746E-001 L/mol-sec Kb Half-Life at pH 8: 29.214 days Kb Half-Life at pH 7: 292.144 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.680 (BCF = 478.8) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 5.78E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.255E+015 hours (9.396E+013 days) Half-Life from Model Lake : 2.46E+016 hours (1.025E+015 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 1.51e-008 4.02 1000 Water 7.9 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 6.03 1.3e+004 0 Persistence Time: 3.04e+003 hr
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