2,3,5-Trimethylpyridine
Cc1cc(c(nc1)C)C
InChI=1S/C8H11N/c1-6-4-7(2)8(3)9-5-6/h4-5H,1-3H3
GFYHSKONPJXCDE-UHFFFAOYSA-N
CSID:12235, http://www.chemspider.com/Chemical-Structure.12235.html (accessed 17:29, Apr 19, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 179.82 (Adapted Stein & Brown method) Melting Pt (deg C): 10.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.795 (Mean VP of Antoine & Grain methods) BP (exp database): 184 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.614e+004 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10065 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.48E-006 atm-m3/mole Group Method: 9.52E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.854E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -3.412 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6993 Biowin2 (Non-Linear Model) : 0.7992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4927 (weeks-months) Biowin4 (Primary Survey Model) : 3.4486 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4589 Biowin6 (MITI Non-Linear Model): 0.4327 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1710 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): 96.4 Pa (0.723 mm Hg) Log Koa (Koawin est ): 5.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.11E-008 Octanol/air (Koa) model: 1.79E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.12E-006 Mackay model : 2.49E-006 Octanol/air (Koa) model: 1.43E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.4991 E-12 cm3/molecule-sec Half-Life = 3.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 36.681 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.81E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 143.1 Log Koc: 2.156 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 = 1.184 (BCF = 15.27) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 9.52E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 68.82 hours (2.868 days) Half-Life from Model Lake : 843.1 hours (35.13 days) Removal In Wastewater Treatment: Total removal: 3.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.85 percent Total to Air: 0.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.01 73.4 1000 Water 23.3 900 1000 Soil 74.5 1.8e+003 1000 Sediment 0.175 8.1e+003 0 Persistence Time: 917 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight