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2-(Adamantan-1-yl)-2-oxoethyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
O=C(C13CC2CC(CC(C1)C2)C3)COC(=O)c5oc4ccc(OC)cc4c5C
InChI=1S/C23H26O5/c1-13-18-8-17(26-2)3-4-19(18)28-21(13)22(25)27-12-20(24)23-9-14-5-15(10-23)7-16(6-14)11-23/h3-4,8,14-16H,5-7,9-12H2,1-2H3
LNIWKELXVXXQGX-UHFFFAOYSA-N
CSID:5523762, http://www.chemspider.com/Chemical-Structure.5523762.html (accessed 00:40, Jul 7, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.68 (Adapted Stein & Brown method) Melting Pt (deg C): 198.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-009 (Modified Grain method) Subcooled liquid VP: 1.59E-007 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): 0.1281 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13151 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.271E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -7.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.578 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7491 Biowin2 (Non-Linear Model) : 0.9094 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1266 (months ) Biowin4 (Primary Survey Model) : 3.3578 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5703 Biowin6 (MITI Non-Linear Model): 0.2031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8535 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): 2.12E-005 Pa (1.59E-007 mm Hg) Log Koa (Koawin est ): 12.578 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.142 Octanol/air (Koa) model: 0.929 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.836 Mackay model : 0.919 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.3039 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.487 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.855E+004 Log Koc: 4.586 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.242E-001 L/mol-sec Kb Half-Life at pH 8: 12.852 days Kb Half-Life at pH 7: 128.523 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.345 (BCF = 2215) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 1.15E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.957E+005 hours (4.149E+004 days) Half-Life from Model Lake : 1.086E+007 hours (4.526E+005 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.0197 2.97 1000 Water 5.86 1.44e+003 1000 Soil 63.7 2.88e+003 1000 Sediment 30.5 1.3e+004 0 Persistence Time: 3.22e+003 hr
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