Try beta.chemspider
- 1 of 1 defined stereocentres
(5S)-5-(1-Benzofuran-7-yl)-8-chloro-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol
CN1CCc2cc(c(cc2[C@H](C1)c3cccc4c3occ4)O)Cl
InChI=1S/C19H18ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,6,8-10,16,22H,5,7,11H2,1H3/t16-/m1/s1
RUSANBIFMAXXSJ-MRXNPFEDSA-N
CSID:115391, http://www.chemspider.com/Chemical-Structure.115391.html (accessed 07:18, May 13, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.60 (Adapted Stein & Brown method) Melting Pt (deg C): 189.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-009 (Modified Grain method) Subcooled liquid VP: 7.85E-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): 72.36 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.629 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 : 1.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.822E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -10.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4290 Biowin2 (Non-Linear Model) : 0.0214 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9200 (months ) Biowin4 (Primary Survey Model) : 2.8241 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2456 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7511 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): 1.05E-005 Pa (7.85E-008 mm Hg) Log Koa (Koawin est ): 14.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.287 Octanol/air (Koa) model: 99.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.912 Mackay model : 0.958 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.9263 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.477E+006 Log Koc: 6.169 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 = 2.594 (BCF = 392.9) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 1.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.218E+008 hours (3.841E+007 days) Half-Life from Model Lake : 1.006E+010 hours (4.19E+008 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 8e-005 1.23 1000 Water 8.1 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.77 1.3e+004 0 Persistence Time: 3e+003 hr
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