Try beta.chemspider
- 4 of 4 defined stereocentres
(4aS,5aS,9aS,10aS)-Decahydropyrano[3,2-b]chromen-10(2H)-one
O=C2[C@H]3CCCC[C@@H]3O[C@@H]1[C@@H]2OCCC1
InChI=1S/C12H18O3/c13-11-8-4-1-2-5-9(8)15-10-6-3-7-14-12(10)11/h8-10,12H,1-7H2/t8-,9-,10-,12-/m0/s1
QDORCYNABPOTNI-GMOBBJLQSA-N
CSID:8902492, http://www.chemspider.com/Chemical-Structure.8902492.html (accessed 18:36, Apr 29, 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) = 2.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 307.90 (Adapted Stein & Brown method) Melting Pt (deg C): 85.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000629 (Modified Grain method) Subcooled liquid VP: 0.0024 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): 251.9 log Kow used: 2.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55967 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.909E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.56 (KowWin est) Log Kaw used: -6.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0405 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6947 (weeks-months) Biowin4 (Primary Survey Model) : 3.5027 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3951 Biowin6 (MITI Non-Linear Model): 0.1434 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7526 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): 0.32 Pa (0.0024 mm Hg) Log Koa (Koawin est ): 9.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.37E-006 Octanol/air (Koa) model: 0.000578 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000339 Mackay model : 0.000749 Octanol/air (Koa) model: 0.0442 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.8148 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.868 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000544 (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 = 1.272 (BCF = 18.7) log Kow used: 2.56 (estimated) Volatilization from Water: Henry LC: 3.77E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.252E+005 hours (9383 days) Half-Life from Model Lake : 2.457E+006 hours (1.024E+005 days) Removal In Wastewater Treatment: Total removal: 3.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.17 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 0.0226 1.74 1000 Water 17.3 900 1000 Soil 82.5 1.8e+003 1000 Sediment 0.159 8.1e+003 0 Persistence Time: 1.39e+003 hr
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