Try beta.chemspider
- 5 of 9 defined stereocentres
(3S,5'S,6'S,7a'R,7b'R)-5-(3-Furyl)-5',7a',7b'-trimethyldecahydro-2'H-spiro[furan-3,4'-naphtho[1,2-b]oxirene]-2,6'-diyl diacetate
C[C@@H]1[C@H](C[C@@]2(C([C@@]13CC(OC3OC(=O)C)c4ccoc4)CCC5[C@@]2(O5)C)C)OC(=O)C
InChI=1S/C24H32O7/c1-13-17(28-14(2)25)10-22(4)19(6-7-20-23(22,5)31-20)24(13)11-18(16-8-9-27-12-16)30-21(24)29-15(3)26/h8-9,12-13,17-21H,6-7,10-11H2,1-5H3/t13-,17+,18?,19?,20?,21?,22-,23+,24-/m1/s1
VUPLMTRSSLQGTH-ZKCCYDTESA-N
CSID:346265, http://www.chemspider.com/Chemical-Structure.346265.html (accessed 16:13, Apr 27, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.37 (Adapted Stein & Brown method) Melting Pt (deg C): 166.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-008 (Modified Grain method) Subcooled liquid VP: 9.01E-007 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): 0.426 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7347 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.155E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -10.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.228 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3565 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8701 (months ) Biowin4 (Primary Survey Model) : 3.2018 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4767 Biowin6 (MITI Non-Linear Model): 0.0445 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2713 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): 0.00012 Pa (9.01E-007 mm Hg) Log Koa (Koawin est ): 15.228 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.025 Octanol/air (Koa) model: 415 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.474 Mackay model : 0.666 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.6042 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.926 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.57 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1769 Log Koc: 3.248 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.294E-002 L/mol-sec Kb Half-Life at pH 8: 243.515 days Kb Half-Life at pH 7: 6.667 years Total Ka (acid-catalyzed) at 25 deg C : 3.798E+000 L/mol-sec Ka Half-Life at pH 7: 21.119 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.594 (BCF = 393) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 2.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.412E+009 hours (1.838E+008 days) Half-Life from Model Lake : 4.813E+010 hours (2.005E+009 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 2.69e-006 1.85 1000 Water 8.09 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.77 1.3e+004 0 Persistence Time: 3e+003 hr
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