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3-(6,11-Dihydro-5H-dibenzo[b,e]azepin-5-yl)-N,N-dimethyl-1-propanamine
CN(C)CCCN1Cc2ccccc2Cc3c1cccc3
InChI=1S/C19H24N2/c1-20(2)12-7-13-21-15-18-10-4-3-8-16(18)14-17-9-5-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
UKCVXGBHVGMFCN-UHFFFAOYSA-N
CSID:264414, http://www.chemspider.com/Chemical-Structure.264414.html (accessed 10:07, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.05 (Adapted Stein & Brown method) Melting Pt (deg C): 140.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-006 (Modified Grain method) Subcooled liquid VP: 2.26E-005 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): 4.601 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.936 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.227E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -7.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2582 Biowin2 (Non-Linear Model) : 0.0078 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9950 (months ) Biowin4 (Primary Survey Model) : 2.7986 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1883 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2874 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): 0.00301 Pa (2.26E-005 mm Hg) Log Koa (Koawin est ): 11.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000996 Octanol/air (Koa) model: 0.0264 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0347 Mackay model : 0.0738 Octanol/air (Koa) model: 0.678 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 285.3838 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.985 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0542 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.663E+004 Log Koc: 4.669 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 = 2.399 (BCF = 250.8) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 2.44E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.018E+005 hours (1.674E+004 days) Half-Life from Model Lake : 4.384E+006 hours (1.827E+005 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 0.00806 0.9 1000 Water 10 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 3.23 1.3e+004 0 Persistence Time: 2.37e+003 hr
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