Try beta.chemspider
1-Butylpyrene
CCCCc1ccc2ccc3cccc4c3c2c1cc4
InChI=1S/C20H18/c1-2-3-5-14-8-9-17-11-10-15-6-4-7-16-12-13-18(14)20(17)19(15)16/h4,6-13H,2-3,5H2,1H3
UFOTZLIYHMGVAV-UHFFFAOYSA-N
CSID:157107, http://www.chemspider.com/Chemical-Structure.157107.html (accessed 06:50, Jun 13, 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) = 6.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.27 (Adapted Stein & Brown method) Melting Pt (deg C): 157.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-007 (Modified Grain method) Subcooled liquid VP: 2.98E-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): 0.001901 log Kow used: 6.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00084464 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-005 atm-m3/mole Group Method: 9.74E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.361E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.95 (KowWin est) Log Kaw used: -3.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1303 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0524 (months ) Biowin4 (Primary Survey Model) : 2.9733 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0610 Biowin6 (MITI Non-Linear Model): 0.0432 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4899 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.6238 BioHC Half-Life (days) : 420.4901 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000397 Pa (2.98E-006 mm Hg) Log Koa (Koawin est ): 10.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00755 Octanol/air (Koa) model: 0.0025 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.214 Mackay model : 0.377 Octanol/air (Koa) model: 0.167 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.1204 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.002 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.542E+005 Log Koc: 5.878 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 = 4.654 (BCF = 4.511e+004) log Kow used: 6.95 (estimated) Volatilization from Water: Henry LC: 9.74E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 98.26 hours (4.094 days) Half-Life from Model Lake : 1207 hours (50.28 days) Removal In Wastewater Treatment: Total removal: 93.82 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.04 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 0.0201 2 1000 Water 1.59 1.44e+003 1000 Soil 31 2.88e+003 1000 Sediment 67.4 1.3e+004 0 Persistence Time: 4.56e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight