Try beta.chemspider
6-Bromo-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine
c1cc(c(cc1C2CCc3cc(cnc3O2)Br)Cl)Cl
InChI=1S/C14H10BrCl2NO/c15-10-5-9-2-4-13(19-14(9)18-7-10)8-1-3-11(16)12(17)6-8/h1,3,5-7,13H,2,4H2
KPNRIVBFNMVMSS-UHFFFAOYSA-N
CSID:113670, http://www.chemspider.com/Chemical-Structure.113670.html (accessed 13:29, Apr 30, 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.25 (Adapted Stein & Brown method) Melting Pt (deg C): 158.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-007 (Modified Grain method) Subcooled liquid VP: 7.75E-006 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): 0.1579 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.75705 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.39E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.963E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -2.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1818 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0128 (months ) Biowin4 (Primary Survey Model) : 3.0247 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1725 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3939 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): 0.00103 Pa (7.75E-006 mm Hg) Log Koa (Koawin est ): 7.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0029 Octanol/air (Koa) model: 1.5E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0949 Mackay model : 0.188 Octanol/air (Koa) model: 0.0012 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.1074 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.665 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 23.955750 E-17 cm3/molecule-sec Half-Life = 0.048 Days (at 7E11 mol/cm3) Half-Life = 1.148 Hrs Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9936 Log Koc: 3.997 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 = 3.393 (BCF = 2469) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 8.39E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 15.16 hours Half-Life from Model Lake : 324.2 hours (13.51 days) Removal In Wastewater Treatment: Total removal: 85.66 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.54 percent Total to Air: 0.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0212 0.854 1000 Water 5.77 1.44e+003 1000 Soil 59.6 2.88e+003 1000 Sediment 34.6 1.3e+004 0 Persistence Time: 2.33e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight