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7-Chloro-5-[3-(methylamino)propyl]-10,11-dihydro-5H-dibenzo[b,f]azepin-2-ol
CNCCCN1c2ccc(cc2CCc3c1cc(cc3)Cl)O
InChI=1S/C18H21ClN2O/c1-20-9-2-10-21-17-8-7-16(22)11-14(17)4-3-13-5-6-15(19)12-18(13)21/h5-8,11-12,20,22H,2-4,9-10H2,1H3
MRLCQGACIDFFSH-UHFFFAOYSA-N
CSID:8194268, http://www.chemspider.com/Chemical-Structure.8194268.html (accessed 13:29, Jun 29, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.68 (Adapted Stein & Brown method) Melting Pt (deg C): 179.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.56E-009 (Modified Grain method) Subcooled liquid VP: 3.04E-007 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): 25.63 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.333 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.230E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -9.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.154 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6044 Biowin2 (Non-Linear Model) : 0.0488 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0770 (months ) Biowin4 (Primary Survey Model) : 3.0165 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0608 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7457 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): 4.05E-005 Pa (3.04E-007 mm Hg) Log Koa (Koawin est ): 14.154 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.074 Octanol/air (Koa) model: 35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.728 Mackay model : 0.856 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.3174 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.613 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.253330 E-17 cm3/molecule-sec Half-Life = 0.914 Days (at 7E11 mol/cm3) Half-Life = 21.945 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.792 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.522E+004 Log Koc: 4.814 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 = 2.536 (BCF = 343.9) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 2.72E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.831E+008 hours (1.596E+007 days) Half-Life from Model Lake : 4.18E+009 hours (1.742E+008 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 5.66e-005 1.16 1000 Water 8.23 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 4 1.3e+004 0 Persistence Time: 2.97e+003 hr
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