Try beta.chemspider
1-Ethylisoquinoline
CCc1c2ccccc2ccn1
InChI=1S/C11H11N/c1-2-11-10-6-4-3-5-9(10)7-8-12-11/h3-8H,2H2,1H3
UBDYMAZEEMMDCG-UHFFFAOYSA-N
CSID:516095, http://www.chemspider.com/Chemical-Structure.516095.html (accessed 02:27, Jul 2, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 274.35 (Adapted Stein & Brown method) Melting Pt (deg C): 65.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00317 (Modified Grain method) Subcooled liquid VP: 0.00753 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): 135.3 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 754.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-006 atm-m3/mole Group Method: 8.88E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.847E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -4.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7274 Biowin2 (Non-Linear Model) : 0.7947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7769 (weeks ) Biowin4 (Primary Survey Model) : 3.5524 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2384 Biowin6 (MITI Non-Linear Model): 0.1982 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0621 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): 1 Pa (0.00753 mm Hg) Log Koa (Koawin est ): 7.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.99E-006 Octanol/air (Koa) model: 8.99E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000108 Mackay model : 0.000239 Octanol/air (Koa) model: 0.000719 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.2225 E-12 cm3/molecule-sec Half-Life = 0.481 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.776 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000173 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5870 Log Koc: 3.769 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 = 1.749 (BCF = 56.15) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 8.88E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 828 hours (34.5 days) Half-Life from Model Lake : 9138 hours (380.7 days) Removal In Wastewater Treatment: Total removal: 7.59 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.959 11.6 1000 Water 24.5 360 1000 Soil 74 720 1000 Sediment 0.576 3.24e+003 0 Persistence Time: 476 hr
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