Try beta.chemspider
1,2,3,4,5-Pentaethylbenzene
CCc1cc(c(c(c1CC)CC)CC)CC
InChI=1S/C16H26/c1-6-12-11-13(7-2)15(9-4)16(10-5)14(12)8-3/h11H,6-10H2,1-5H3
JREJWHNDQOGSQT-UHFFFAOYSA-N
CSID:11301, http://www.chemspider.com/Chemical-Structure.11301.html (accessed 01:04, Apr 30, 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) = 7.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 296.42 (Adapted Stein & Brown method) Melting Pt (deg C): 66.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00628 (Mean VP of Antoine & Grain methods) MP (exp database): <-20 deg C BP (exp database): 277 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.02567 log Kow used: 7.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018254 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-002 atm-m3/mole Group Method: 6.74E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.030E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.18 (KowWin est) Log Kaw used: 0.173 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9169 Biowin2 (Non-Linear Model) : 0.9423 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3423 (weeks-months) Biowin4 (Primary Survey Model) : 3.1900 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2058 Biowin6 (MITI Non-Linear Model): 0.0150 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2661 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8506 BioHC Half-Life (days) : 7.0893 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.875 Pa (0.00656 mm Hg) Log Koa (Koawin est ): 7.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.43E-006 Octanol/air (Koa) model: 2.49E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000124 Mackay model : 0.000274 Octanol/air (Koa) model: 0.0002 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.9102 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.572 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000199 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.393E+004 Log Koc: 4.732 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 = 4.557 (BCF = 3.602e+004) log Kow used: 7.18 (estimated) Volatilization from Water: Henry LC: 0.0674 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.521 hours Half-Life from Model Lake : 140.5 hours (5.854 days) Removal In Wastewater Treatment: Total removal: 94.37 percent Total biodegradation: 0.73 percent Total sludge adsorption: 90.59 percent Total to Air: 3.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0818 5.14 1000 Water 2.05 900 1000 Soil 29.3 1.8e+003 1000 Sediment 68.6 8.1e+003 0 Persistence Time: 2.94e+003 hr
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