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3,3'-Methylenedifluoranthene
c1ccc-2c(c1)-c3cccc4c3c2ccc4Cc5ccc-6c7c5cccc7-c8c6cccc8
InChI=1S/C33H20/c1-3-9-26-24(7-1)28-13-5-11-22-20(15-17-30(26)32(22)28)19-21-16-18-31-27-10-4-2-8-25(27)29-14-6-12-23(21)33(29)31/h1-18H,19H2
RBSRQQVBHXJZBB-UHFFFAOYSA-N
CSID:550761, http://www.chemspider.com/Chemical-Structure.550761.html (accessed 19:00, Jul 6, 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) = 9.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.96 (Adapted Stein & Brown method) Melting Pt (deg C): 284.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-015 (Modified Grain method) Subcooled liquid VP: 2.99E-012 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): 6.646e-007 log Kow used: 9.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1653e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-009 atm-m3/mole Group Method: 2.87E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.332E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.90 (KowWin est) Log Kaw used: -7.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7107 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6052 (recalcitrant) Biowin4 (Primary Survey Model) : 1.7738 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4348 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0034 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.9790 BioHC Half-Life (days) : 952.8609 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.99E-010 Pa (2.99E-012 mm Hg) Log Koa (Koawin est ): 17.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.53E+003 Octanol/air (Koa) model: 4.19E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.0593 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.296 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.158E+009 Log Koc: 9.334 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 = 0.843 (BCF = 6.969) log Kow used: 9.90 (estimated) Volatilization from Water: Henry LC: 2.87E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.163E+007 hours (1.735E+006 days) Half-Life from Model Lake : 4.542E+008 hours (1.892E+007 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00982 2.59 1000 Water 0.73 4.32e+003 1000 Soil 40.9 8.64e+003 1000 Sediment 58.3 3.89e+004 0 Persistence Time: 1.1e+004 hr
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