Try beta.chemspider
2-Iodo-6-methylpyridine
Cc1cccc(n1)I
InChI=1S/C6H6IN/c1-5-3-2-4-6(7)8-5/h2-4H,1H3
NRQIFSBIYCSMQV-UHFFFAOYSA-N
CSID:11456559, http://www.chemspider.com/Chemical-Structure.11456559.html (accessed 08:08, Jun 17, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 223.76 (Adapted Stein & Brown method) Melting Pt (deg C): 34.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0824 (Modified Grain method) Subcooled liquid VP: 0.101 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): 245.9 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1430.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.657E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -4.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2152 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3812 (weeks-months) Biowin4 (Primary Survey Model) : 3.3174 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2909 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8191 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): 13.5 Pa (0.101 mm Hg) Log Koa (Koawin est ): 6.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E-007 Octanol/air (Koa) model: 1.1E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.05E-006 Mackay model : 1.78E-005 Octanol/air (Koa) model: 8.83E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7729 E-12 cm3/molecule-sec Half-Life = 13.840 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.29E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 86.58 Log Koc: 1.937 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 = 1.240 (BCF = 17.36) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 1.8E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 482.9 hours (20.12 days) Half-Life from Model Lake : 5392 hours (224.7 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.41 332 1000 Water 21.9 900 1000 Soil 75.5 1.8e+003 1000 Sediment 0.186 8.1e+003 0 Persistence Time: 1.03e+003 hr
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