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8-Chloro-5-(4-iodophenyl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol
CN1CCc2cc(c(cc2C(C1)c3ccc(cc3)I)O)Cl
InChI=1S/C17H17ClINO/c1-20-7-6-12-8-16(18)17(21)9-14(12)15(10-20)11-2-4-13(19)5-3-11/h2-5,8-9,15,21H,6-7,10H2,1H3
SFEBAZSWFKLMDP-UHFFFAOYSA-N
CSID:114485, http://www.chemspider.com/Chemical-Structure.114485.html (accessed 20:19, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.80 (Adapted Stein & Brown method) Melting Pt (deg C): 188.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-009 (Modified Grain method) Subcooled liquid VP: 8.78E-008 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): 6.377 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1342 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.451E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -9.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.849 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3706 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6853 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5731 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8933 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6557 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): 1.17E-005 Pa (8.78E-008 mm Hg) Log Koa (Koawin est ): 14.849 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.256 Octanol/air (Koa) model: 173 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.902 Mackay model : 0.953 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.9804 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.052 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.892E+005 Log Koc: 5.590 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 = 2.673 (BCF = 470.8) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 2.75E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.33E+008 hours (1.804E+007 days) Half-Life from Model Lake : 4.724E+009 hours (1.968E+008 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 5.56e-005 2.1 1000 Water 3.07 4.32e+003 1000 Soil 85 8.64e+003 1000 Sediment 11.9 3.89e+004 0 Persistence Time: 9.22e+003 hr
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