Try beta.chemspider
6-Chloro-2,4-dimethyl-2,3-dihydrothieno[3,2-c]quinoline
Cc1c2c(c3cccc(c3n1)Cl)SC(C2)C
InChI=1S/C13H12ClNS/c1-7-6-10-8(2)15-12-9(13(10)16-7)4-3-5-11(12)14/h3-5,7H,6H2,1-2H3
RKLNJFOMRSNEAX-UHFFFAOYSA-N
CSID:2370888, http://www.chemspider.com/Chemical-Structure.2370888.html (accessed 12:46, Aug 1, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.90 (Adapted Stein & Brown method) Melting Pt (deg C): 131.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.82E-006 (Modified Grain method) Subcooled liquid VP: 6.88E-005 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): 1.935 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1532 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.884E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -6.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5556 Biowin2 (Non-Linear Model) : 0.1979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2909 (weeks-months) Biowin4 (Primary Survey Model) : 3.1850 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0014 Biowin6 (MITI Non-Linear Model): 0.0113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3862 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): 0.00917 Pa (6.88E-005 mm Hg) Log Koa (Koawin est ): 11.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000327 Octanol/air (Koa) model: 0.0349 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0117 Mackay model : 0.0255 Octanol/air (Koa) model: 0.736 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.5107 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.820 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0186 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.999E+004 Log Koc: 4.699 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 = 2.987 (BCF = 969.5) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 1.06E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.729E+004 hours (3637 days) Half-Life from Model Lake : 9.524E+005 hours (3.968E+004 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 0.0504 5.64 1000 Water 10.2 900 1000 Soil 75 1.8e+003 1000 Sediment 14.7 8.1e+003 0 Persistence Time: 1.81e+003 hr
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