Try beta.chemspider
6-Hydroxy-3',5-dimethoxy-1-methyl-1,2,3,8,9,9a-hexahydro-4'H-spiro[benzo[de]quinoline-7,1'-cyclohexa[2,5]dien]-4'-one
CN1CCc2cc(c(c3c2C1CCC34C=CC(=O)C(=C4)OC)O)OC
InChI=1S/C20H23NO4/c1-21-9-6-12-10-15(24-2)19(23)18-17(12)13(21)4-7-20(18)8-5-14(22)16(11-20)25-3/h5,8,10-11,13,23H,4,6-7,9H2,1-3H3
MVSOEABWRCVGSX-UHFFFAOYSA-N
CSID:167437, http://www.chemspider.com/Chemical-Structure.167437.html (accessed 12:02, Apr 26, 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.38 (Adapted Stein & Brown method) Melting Pt (deg C): 201.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-011 (Modified Grain method) Subcooled liquid VP: 9.76E-010 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): 291.4 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2329.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.050E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1281 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3527 (weeks-months) Biowin4 (Primary Survey Model) : 3.2895 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1632 Biowin6 (MITI Non-Linear Model): 0.0131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2452 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): 1.3E-007 Pa (9.76E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.1 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 360.4397 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.366 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.415000 E-17 cm3/molecule-sec Half-Life = 0.136 Days (at 7E11 mol/cm3) Half-Life = 3.268 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.76 Log Koc: 1.032 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 = 0.544 (BCF = 3.496) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 2.05E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.276E+010 hours (2.198E+009 days) Half-Life from Model Lake : 5.756E+011 hours (2.398E+010 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.000272 0.585 1000 Water 30.6 900 1000 Soil 69.3 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.23e+003 hr
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