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2-Methylphenanthro[9,10-b]furan-3-carbaldehyde
O=Cc1c3c(oc1C)c2ccccc2c4c3cccc4
InChI=1S/C18H12O2/c1-11-16(10-19)17-14-8-4-2-6-12(14)13-7-3-5-9-15(13)18(17)20-11/h2-10H,1H3
LBSXEYQWGJKTDL-UHFFFAOYSA-N
CSID:9405762, http://www.chemspider.com/Chemical-Structure.9405762.html (accessed 02:07, Jul 4, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.66 (Adapted Stein & Brown method) Melting Pt (deg C): 163.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.22E-008 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 0.06368 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22797 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.807E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -6.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3056 Biowin2 (Non-Linear Model) : 0.0433 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7721 (months ) Biowin4 (Primary Survey Model) : 2.8981 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4564 Biowin6 (MITI Non-Linear Model): 0.2735 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1766 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): 0.000187 Pa (1.4E-006 mm Hg) Log Koa (Koawin est ): 11.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0161 Octanol/air (Koa) model: 0.063 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.367 Mackay model : 0.563 Octanol/air (Koa) model: 0.834 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.5701 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.396 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.465 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.355E+004 Log Koc: 4.639 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 = 3.270 (BCF = 1860) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 1.38E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.845E+004 hours (2852 days) Half-Life from Model Lake : 7.469E+005 hours (3.112E+004 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.0416 4.79 1000 Water 6.57 1.44e+003 1000 Soil 65.1 2.88e+003 1000 Sediment 28.3 1.3e+004 0 Persistence Time: 2.95e+003 hr
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