Try beta.chemspider
2-Chloroquinoline
c1ccc2c(c1)ccc(n2)Cl
InChI=1S/C9H6ClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
OFUFXTHGZWIDDB-UHFFFAOYSA-N
CSID:11434, http://www.chemspider.com/Chemical-Structure.11434.html (accessed 04:41, Apr 26, 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) = 2.79 Log Kow (Exper. database match) = 2.71 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 267.99 (Adapted Stein & Brown method) Melting Pt (deg C): 58.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00889 (Modified Grain method) MP (exp database): 38 deg C BP (exp database): 266 deg C Subcooled liquid VP: 0.0116 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): 319.4 log Kow used: 2.71 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 526.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.992E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (exp database) Log Kaw used: -2.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.591 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4872 Biowin2 (Non-Linear Model) : 0.2092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6310 (weeks-months) Biowin4 (Primary Survey Model) : 3.4464 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2809 Biowin6 (MITI Non-Linear Model): 0.1550 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1388 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): 1.55 Pa (0.0116 mm Hg) Log Koa (Koawin est ): 5.591 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E-006 Octanol/air (Koa) model: 9.57E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.01E-005 Mackay model : 0.000155 Octanol/air (Koa) model: 7.66E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.1601 E-12 cm3/molecule-sec Half-Life = 1.311 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.729 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000113 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2976 Log Koc: 3.474 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 = 1.387 (BCF = 24.36) log Kow used: 2.71 (expkow database) Volatilization from Water: Henry LC: 3.22E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 24.56 hours (1.023 days) Half-Life from Model Lake : 375.2 hours (15.63 days) Removal In Wastewater Treatment: Total removal: 5.51 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.71 percent Total to Air: 1.69 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.38 31.5 1000 Water 19.8 900 1000 Soil 78.6 1.8e+003 1000 Sediment 0.243 8.1e+003 0 Persistence Time: 914 hr
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