Try beta.chemspider
3,3',6,6',7,7',8,8'-Octahydro-2,2'-spirobi[cyclopenta[b]naphthalene]-5,5'(1H,1'H)-dione
c1c2c(cc3c1CC4(C3)Cc5cc6c(cc5C4)C(=O)CCC6)C(=O)CCC2
InChI=1S/C25H24O2/c26-23-5-1-3-15-7-17-11-25(13-19(17)9-21(15)23)12-18-8-16-4-2-6-24(27)22(16)10-20(18)14-25/h7-10H,1-6,11-14H2
AKPUCJQSLKCIIJ-UHFFFAOYSA-N
CSID:339026, http://www.chemspider.com/Chemical-Structure.339026.html (accessed 07:18, Jul 9, 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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.46 (Adapted Stein & Brown method) Melting Pt (deg C): 210.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.11E-010 (Modified Grain method) Subcooled liquid VP: 3.79E-008 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): 0.04531 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010165 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.255E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -7.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5716 Biowin2 (Non-Linear Model) : 0.0497 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9298 (months ) Biowin4 (Primary Survey Model) : 2.9300 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0454 Biowin6 (MITI Non-Linear Model): 0.0160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8253 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): 5.05E-006 Pa (3.79E-008 mm Hg) Log Koa (Koawin est ): 13.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.594 Octanol/air (Koa) model: 3.32 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 277.8335 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.718 Min Ozone Reaction: OVERALL Ozone Rate Constant = 12.658750 E-17 cm3/molecule-sec Half-Life = 0.091 Days (at 7E11 mol/cm3) Half-Life = 2.173 Hrs Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.531E+004 Log Koc: 4.877 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 = 3.055 (BCF = 1136) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 1.69E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.541E+005 hours (2.725E+004 days) Half-Life from Model Lake : 7.136E+006 hours (2.973E+005 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.00763 0.648 1000 Water 3.08 1.44e+003 1000 Soil 38.6 2.88e+003 1000 Sediment 58.3 1.3e+004 0 Persistence Time: 3.79e+003 hr
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