Try beta.chemspider
3-Benzylpyridine
c1ccc(cc1)Cc2cccnc2
InChI=1S/C12H11N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-8,10H,9H2
UUCLVSDUMKMBSM-UHFFFAOYSA-N
CSID:11615, http://www.chemspider.com/Chemical-Structure.11615.html (accessed 16:22, Apr 29, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 276.65 (Adapted Stein & Brown method) Melting Pt (deg C): 62.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00322 (Modified Grain method) MP (exp database): 34 deg C BP (exp database): 287 deg C Subcooled liquid VP: 0.00388 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): 3017 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 580.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.28E-007 atm-m3/mole Group Method: 1.07E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.377E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -4.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.650 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6952 Biowin2 (Non-Linear Model) : 0.7931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5582 (weeks-months) Biowin4 (Primary Survey Model) : 3.5212 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1935 Biowin6 (MITI Non-Linear Model): 0.1344 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7147 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): 0.517 Pa (0.00388 mm Hg) Log Koa (Koawin est ): 7.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.8E-006 Octanol/air (Koa) model: 1.1E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000209 Mackay model : 0.000464 Octanol/air (Koa) model: 0.000876 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.6985 E-12 cm3/molecule-sec Half-Life = 1.597 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.161 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000337 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2253 Log Koc: 3.353 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 = 1.656 (BCF = 45.28) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 1.07E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7120 hours (296.6 days) Half-Life from Model Lake : 7.778E+004 hours (3241 days) Removal In Wastewater Treatment: Total removal: 6.24 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.10 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.462 38.3 1000 Water 15.4 900 1000 Soil 83.8 1.8e+003 1000 Sediment 0.4 8.1e+003 0 Persistence Time: 1.38e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight