Try beta.chemspider
1,3-Dichloro-6-methoxyisoquinoline
COc1ccc2c(c1)cc(nc2Cl)Cl
InChI=1S/C10H7Cl2NO/c1-14-7-2-3-8-6(4-7)5-9(11)13-10(8)12/h2-5H,1H3
MDGSCLLECOTDSW-UHFFFAOYSA-N
CSID:11268994, http://www.chemspider.com/Chemical-Structure.11268994.html (accessed 00:51, May 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.33 (Adapted Stein & Brown method) Melting Pt (deg C): 100.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000108 (Modified Grain method) Subcooled liquid VP: 0.000592 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): 31.19 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.90E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.039E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -2.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.949 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4060 Biowin2 (Non-Linear Model) : 0.1179 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2238 (months ) Biowin4 (Primary Survey Model) : 3.2651 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2745 Biowin6 (MITI Non-Linear Model): 0.0645 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2517 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): 0.0789 Pa (0.000592 mm Hg) Log Koa (Koawin est ): 5.949 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.8E-005 Octanol/air (Koa) model: 2.18E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00137 Mackay model : 0.00303 Octanol/air (Koa) model: 1.75E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.2218 E-12 cm3/molecule-sec Half-Life = 1.719 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0022 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3502 Log Koc: 3.544 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 = 2.005 (BCF = 101.1) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 8.9E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 11.48 hours Half-Life from Model Lake : 251.8 hours (10.49 days) Removal In Wastewater Treatment: Total removal: 16.85 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.81 percent Total to Air: 3.87 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.14 41.3 1000 Water 11 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.972 1.3e+004 0 Persistence Time: 1.47e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight