Try beta.chemspider
- Double-bond stereo
3-[(E)-2-(4-Pyridinyl)vinyl]pyridine
c1cc(cnc1)/C=C/c2ccncc2
InChI=1S/C12H10N2/c1-2-12(10-14-7-1)4-3-11-5-8-13-9-6-11/h1-10H/b4-3+
LELJBILQTLAIMQ-ONEGZZNKSA-N
CSID:4708196, http://www.chemspider.com/Chemical-Structure.4708196.html (accessed 04:46, May 6, 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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.75 (Adapted Stein & Brown method) Melting Pt (deg C): 90.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000378 (Modified Grain method) Subcooled liquid VP: 0.0016 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): 787.6 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 869.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-010 atm-m3/mole Group Method: 6.14E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.151E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -8.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3517 Biowin2 (Non-Linear Model) : 0.0544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3681 (weeks-months) Biowin4 (Primary Survey Model) : 3.5473 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1812 Biowin6 (MITI Non-Linear Model): 0.0668 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2077 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): 0.213 Pa (0.0016 mm Hg) Log Koa (Koawin est ): 10.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E-005 Octanol/air (Koa) model: 0.004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000508 Mackay model : 0.00112 Octanol/air (Koa) model: 0.242 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.0957 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 64.6957 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.248 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.984 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000816 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 828.8 Log Koc: 2.918 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 = 0.953 (BCF = 8.981) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 6.14E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.287E+007 hours (5.363E+005 days) Half-Life from Model Lake : 1.404E+008 hours (5.851E+006 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 0.000556 1.47 1000 Water 20.5 900 1000 Soil 79.4 1.8e+003 1000 Sediment 0.0959 8.1e+003 0 Persistence Time: 1.49e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight