Try beta.chemspider
5-[3-(Dimethylamino)propyl]-10,11-dihydro-5H-dibenzo[b,f]azepin-2-ol
CN(C)CCCN1c2ccccc2CCc3c1ccc(c3)O
InChI=1S/C19H24N2O/c1-20(2)12-5-13-21-18-7-4-3-6-15(18)8-9-16-14-17(22)10-11-19(16)21/h3-4,6-7,10-11,14,22H,5,8-9,12-13H2,1-2H3
ROTCPJFWLNDKHU-UHFFFAOYSA-N
CSID:97154, http://www.chemspider.com/Chemical-Structure.97154.html (accessed 16:26, May 23, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.88 (Adapted Stein & Brown method) Melting Pt (deg C): 173.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-008 (Modified Grain method) Subcooled liquid VP: 6.27E-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): 2.755 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.9435 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 : 1.05E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.591E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -10.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4211 Biowin2 (Non-Linear Model) : 0.0270 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9412 (months ) Biowin4 (Primary Survey Model) : 2.7467 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1799 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2257 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): 8.36E-005 Pa (6.27E-007 mm Hg) Log Koa (Koawin est ): 14.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0359 Octanol/air (Koa) model: 86.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.564 Mackay model : 0.742 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 293.7484 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.217 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.653 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.026E+005 Log Koc: 5.011 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 = 2.517 (BCF = 328.8) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 1.05E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.6E+008 hours (4E+007 days) Half-Life from Model Lake : 1.047E+010 hours (4.364E+008 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 1.29e-005 0.874 1000 Water 8.25 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.83 1.3e+004 0 Persistence Time: 2.97e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight