- 5 of 5 defined stereocentres
(3a'R,5'R,5a'S,8a'S,8b'R)-5'-[(Hexyloxy)methyl]tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexane]
O1[C@H]3[C@@H](OC12CCCCC2)[C@H](O[C@@H]4OC5(O[C@H]34)CCCCC5)COCCCCCC
InChI=1S/C24H40O6/c1-2-3-4-11-16-25-17-18-19-20(28-23(27-19)12-7-5-8-13-23)21-22(26-18)30-24(29-21)14-9-6-10-15-24/h18-22H,2-17H2,1H3/t18-,19+,20+,21-,22-/m1/s1
OXLUIJSXMUVGQM-CDJZJNNCSA-N
CSID:5429904, http://www.chemspider.com/Chemical-Structure.5429904.html (accessed 08:06, Mar 28, 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) = 6.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.91 (Adapted Stein & Brown method) Melting Pt (deg C): 195.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.49E-009 (Modified Grain method) Subcooled liquid VP: 5.9E-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): 0.01572 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.49025 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.373E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.01 (KowWin est) Log Kaw used: -10.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.7982 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0830 (months ) Biowin4 (Primary Survey Model) : 3.1389 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1495 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6201 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): 7.87E-005 Pa (5.9E-007 mm Hg) Log Koa (Koawin est ): 17.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0381 Octanol/air (Koa) model: 2.5E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.579 Mackay model : 0.753 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.6086 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.227 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.666 (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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.931 (BCF = 8536) log Kow used: 6.01 (estimated) Volatilization from Water: Henry LC: 2.46E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.904E+009 hours (2.043E+008 days) Half-Life from Model Lake : 5.35E+010 hours (2.229E+009 days) Removal In Wastewater Treatment: Total removal: 92.20 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.43 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 1.89e-006 2.45 1000 Water 2.37 1.44e+003 1000 Soil 50.2 2.88e+003 1000 Sediment 47.5 1.3e+004 0 Persistence Time: 5.24e+003 hr
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