Try beta.chemspider
- 8 of 8 defined stereocentres
(1R,2R,3R,5S,6S,7R,9R,10R)-Pentacyclo[5.4.0.0~2,6~.0~3,10~.0~5,9~]undecane-8,11-dione
O=C1[C@H]4[C@@H]3C(=O)[C@H]2[C@H]1[C@@H]5C[C@H]2[C@H]3[C@H]45
InChI=1S/C11H10O2/c12-10-6-2-1-3-5-4(2)8(10)9(5)11(13)7(3)6/h2-9H,1H2/t2-,3+,4-,5+,6-,7-,8-,9-/m1/s1
WTUFOKOJVXNYTJ-MFAOOUEMSA-N
CSID:9461733, http://www.chemspider.com/Chemical-Structure.9461733.html (accessed 20:19, May 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) = -0.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 258.76 (Adapted Stein & Brown method) Melting Pt (deg C): 64.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.012 (Modified Grain method) Subcooled liquid VP: 0.0281 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): 3.277e+005 log Kow used: -0.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1108.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-009 atm-m3/mole Group Method: 9.96E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.393E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.87 (KowWin est) Log Kaw used: -6.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.036 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6783 Biowin2 (Non-Linear Model) : 0.4083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7692 (weeks ) Biowin4 (Primary Survey Model) : 3.5520 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4855 Biowin6 (MITI Non-Linear Model): 0.1672 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0426 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): 3.75 Pa (0.0281 mm Hg) Log Koa (Koawin est ): 6.036 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.01E-007 Octanol/air (Koa) model: 2.67E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.89E-005 Mackay model : 6.41E-005 Octanol/air (Koa) model: 2.13E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.2148 E-12 cm3/molecule-sec Half-Life = 0.504 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.050 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.65E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 30.22 Log Koc: 1.480 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: -0.87 (estimated) Volatilization from Water: Henry LC: 9.96E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.759E+007 hours (3.233E+006 days) Half-Life from Model Lake : 8.464E+008 hours (3.527E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000235 12.1 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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