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1,4-Dibenzylbenzene
c1ccc(cc1)Cc2ccc(cc2)Cc3ccccc3
InChI=1S/C20H18/c1-3-7-17(8-4-1)15-19-11-13-20(14-12-19)16-18-9-5-2-6-10-18/h1-14H,15-16H2
LTGXPINWZFIICV-UHFFFAOYSA-N
CSID:205991, http://www.chemspider.com/Chemical-Structure.205991.html (accessed 04:47, Jun 1, 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) = 6.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.01 (Adapted Stein & Brown method) Melting Pt (deg C): 120.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-006 (Modified Grain method) Subcooled liquid VP: 2.83E-005 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): 0.1482 log Kow used: 6.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.005315 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-005 atm-m3/mole Group Method: 1.69E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.341E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.04 (KowWin est) Log Kaw used: -2.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9901 Biowin2 (Non-Linear Model) : 0.9836 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5225 (weeks-months) Biowin4 (Primary Survey Model) : 3.3477 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0528 Biowin6 (MITI Non-Linear Model): 0.0293 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3071 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1805 BioHC Half-Life (days) : 15.1544 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00377 Pa (2.83E-005 mm Hg) Log Koa (Koawin est ): 8.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000795 Octanol/air (Koa) model: 0.000154 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0279 Mackay model : 0.0598 Octanol/air (Koa) model: 0.0122 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.4610 E-12 cm3/molecule-sec Half-Life = 0.613 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.351 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0439 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.707E+005 Log Koc: 5.887 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 = 3.949 (BCF = 8897) log Kow used: 6.04 (estimated) Volatilization from Water: Henry LC: 1.69E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 558.5 hours (23.27 days) Half-Life from Model Lake : 6228 hours (259.5 days) Removal In Wastewater Treatment: Total removal: 92.32 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.55 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 0.22 14.7 1000 Water 3.89 900 1000 Soil 35.4 1.8e+003 1000 Sediment 60.5 8.1e+003 0 Persistence Time: 2.53e+003 hr
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