5-[3-(Dimethylamino)-2-methylpropyl]-10,11-dihydro-5H-dibenzo[b,f]azepin-2-ol
CC(CN1c2ccccc2CCc3c1ccc(c3)O)CN(C)C
InChI=1S/C20H26N2O/c1-15(13-21(2)3)14-22-19-7-5-4-6-16(19)8-9-17-12-18(23)10-11-20(17)22/h4-7,10-12,15,23H,8-9,13-14H2,1-3H3
FQJSSUOYVSEYPF-UHFFFAOYSA-N
CSID:141133, http://www.chemspider.com/Chemical-Structure.141133.html (accessed 13:13, Mar 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.49 (Adapted Stein & Brown method) Melting Pt (deg C): 174.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-008 (Modified Grain method) Subcooled liquid VP: 4.73E-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): 1.003 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0487 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 : 1.40E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.416E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -10.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4144 Biowin2 (Non-Linear Model) : 0.0223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9102 (months ) Biowin4 (Primary Survey Model) : 2.7265 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3213 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4971 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): 6.31E-005 Pa (4.73E-007 mm Hg) Log Koa (Koawin est ): 14.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0476 Octanol/air (Koa) model: 171 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.632 Mackay model : 0.792 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.4376 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.067 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.712 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.662E+005 Log Koc: 5.221 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 = 2.839 (BCF = 689.5) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 1.4E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.368E+008 hours (3.07E+007 days) Half-Life from Model Lake : 8.038E+009 hours (3.349E+008 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 1.96e-005 0.869 1000 Water 7.44 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 9.26 1.3e+004 0 Persistence Time: 3.15e+003 hr
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