Try beta.chemspider
- 4 of 4 defined stereocentres
(1R,2S,6R,7S)-4,10-Dioxatricyclo[5.2.1.0~2,6~]decane-3,5-dione
C1C[C@H]2[C@H]3[C@@H]([C@@H]1O2)C(=O)OC3=O
InChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2/t3-,4+,5-,6+
JAABVEXCGCXWRR-FBXFSONDSA-N
CSID:8053159, http://www.chemspider.com/Chemical-Structure.8053159.html (accessed 15:17, Jun 14, 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) = 0.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 250.77 (Adapted Stein & Brown method) Melting Pt (deg C): 26.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0246 (Modified Grain method) Subcooled liquid VP: 0.0256 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): 3.377e+004 log Kow used: 0.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3343e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.612E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.32 (KowWin est) Log Kaw used: -6.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3201 Biowin2 (Non-Linear Model) : 0.0569 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8189 (weeks ) Biowin4 (Primary Survey Model) : 3.5954 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3026 Biowin6 (MITI Non-Linear Model): 0.0772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4966 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): 3.41 Pa (0.0256 mm Hg) Log Koa (Koawin est ): 6.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.79E-007 Octanol/air (Koa) model: 1.19E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.17E-005 Mackay model : 7.03E-005 Octanol/air (Koa) model: 9.55E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.2207 E-12 cm3/molecule-sec Half-Life = 0.621 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.453 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.1E-005 (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 = 0.500 (BCF = 3.162) log Kow used: 0.32 (estimated) Volatilization from Water: Henry LC: 1.05E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.231E+004 hours (3013 days) Half-Life from Model Lake : 7.889E+005 hours (3.287E+004 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.216 14.9 1000 Water 39 360 1000 Soil 60.7 720 1000 Sediment 0.0727 3.24e+003 0 Persistence Time: 542 hr
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