Try beta.chemspider
4-Chloro-2,3-dimethylpyridine 1-oxide
Clc1cc[n+]([O-])c(c1C)C
InChI=1S/C7H8ClNO/c1-5-6(2)9(10)4-3-7(5)8/h3-4H,1-2H3
MCUYHRNUDDANSO-UHFFFAOYSA-N
CSID:8053123, http://www.chemspider.com/Chemical-Structure.8053123.html (accessed 23:36, Jun 15, 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) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 247.48 (Adapted Stein & Brown method) Melting Pt (deg C): 55.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00662 (Modified Grain method) Subcooled liquid VP: 0.0128 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): 1201 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1205.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.150E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5990 Biowin2 (Non-Linear Model) : 0.4738 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4924 (weeks-months) Biowin4 (Primary Survey Model) : 3.3165 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3458 Biowin6 (MITI Non-Linear Model): 0.1950 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5006 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): 1.71 Pa (0.0128 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E-006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.35E-005 Mackay model : 0.000141 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.2450 E-12 cm3/molecule-sec Half-Life = 8.591 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 103.098 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 241.6 Log Koc: 2.383 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 = 0.889 (BCF = 7.741) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 1.15E-006 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 642.3 hours (26.76 days) Half-Life from Model Lake : 7112 hours (296.3 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.42 206 1000 Water 28.1 900 1000 Soil 69.3 1.8e+003 1000 Sediment 0.117 8.1e+003 0 Persistence Time: 919 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight