- 6 of 7 defined stereocentres
(3S,4a''S,5'R,6a''S,8''R,10b''R)-3'',3'',6a'',8'',10b''-Pentamethyltetradecahydrodispiro[furan-3,2'-furan-5',7''-naphtho[2,1-d][1,3]dioxine]
C[C@@H]1CCC2[C@@]([C@@]13CC[C@]4(O3)CCOC4)(CC[C@H]5[C@]2(COC(O5)(C)C)C)C
InChI=1S/C23H38O4/c1-16-6-7-17-20(4)14-25-19(2,3)26-18(20)8-9-21(17,5)23(16)11-10-22(27-23)12-13-24-15-22/h16-18H,6-15H2,1-5H3/t16-,17?,18+,20+,21+,22+,23-/m1/s1
QETHKRDIJLVIMV-TXCUCECXSA-N
CSID:17468341, http://www.chemspider.com/Chemical-Structure.17468341.html (accessed 05:52, Apr 19, 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) = 5.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.79 (Adapted Stein & Brown method) Melting Pt (deg C): 168.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.1E-007 (Modified Grain method) Subcooled liquid VP: 1.53E-005 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): 0.1788 log Kow used: 5.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0837 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.421E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.11 (KowWin est) Log Kaw used: -7.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.7418 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2673 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4954 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1666 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3437 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): 0.00204 Pa (1.53E-005 mm Hg) Log Koa (Koawin est ): 12.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00147 Octanol/air (Koa) model: 0.325 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0504 Mackay model : 0.105 Octanol/air (Koa) model: 0.963 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.6957 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.742 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0779 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 196.2 Log Koc: 2.293 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.236 (BCF = 1723) log Kow used: 5.11 (estimated) Volatilization from Water: Henry LC: 2.38E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.786E+005 hours (1.994E+004 days) Half-Life from Model Lake : 5.222E+006 hours (2.176E+005 days) Removal In Wastewater Treatment: Total removal: 80.90 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.20 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 0.00312 3.48 1000 Water 2.87 4.32e+003 1000 Soil 79.4 8.64e+003 1000 Sediment 17.7 3.89e+004 0 Persistence Time: 9.07e+003 hr
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