Try beta.chemspider
Methyl 3-(1',3,3',6,7,8-hexahydro-1H-spiro[as-indacene-2,2'-inden]-5'-yl)propanoate
COC(=O)CCc1ccc2c(c1)CC3(C2)Cc4ccc5c(c4C3)CCC5
InChI=1S/C24H26O2/c1-26-23(25)10-6-16-5-7-18-12-24(14-20(18)11-16)13-19-9-8-17-3-2-4-21(17)22(19)15-24/h5,7-9,11H,2-4,6,10,12-15H2,1H3
DQLFKPLUAHTQNN-UHFFFAOYSA-N
CSID:341813, http://www.chemspider.com/Chemical-Structure.341813.html (accessed 18:09, May 16, 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) = 7.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.09 (Adapted Stein & Brown method) Melting Pt (deg C): 180.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-008 (Modified Grain method) Subcooled liquid VP: 1.03E-006 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): 0.001178 log Kow used: 7.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011402 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-005 atm-m3/mole Group Method: 2.23E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.636E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.89 (KowWin est) Log Kaw used: -3.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7915 Biowin2 (Non-Linear Model) : 0.9401 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0622 (months ) Biowin4 (Primary Survey Model) : 3.1493 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0634 Biowin6 (MITI Non-Linear Model): 0.0386 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6125 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): 0.000137 Pa (1.03E-006 mm Hg) Log Koa (Koawin est ): 11.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0218 Octanol/air (Koa) model: 0.0359 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.441 Mackay model : 0.636 Octanol/air (Koa) model: 0.742 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.6582 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.531 Hrs 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): 0.539 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.709E+005 Log Koc: 5.827 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.080E-001 L/mol-sec Kb Half-Life at pH 8: 74.282 days Kb Half-Life at pH 7: 2.034 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.584 (BCF = 3839) log Kow used: 7.89 (estimated) Volatilization from Water: Henry LC: 2.23E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.887E+006 hours (2.036E+005 days) Half-Life from Model Lake : 5.331E+007 hours (2.221E+006 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00088 0.713 1000 Water 1.2 1.44e+003 1000 Soil 40.7 2.88e+003 1000 Sediment 58.1 1.3e+004 0 Persistence Time: 5.99e+003 hr
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