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3-Benzyl-N,N-diethyl-5-phenyl-3H-azepin-2-amine
CCN(CC)C1=NC=CC(=CC1Cc2ccccc2)c3ccccc3
InChI=1S/C23H26N2/c1-3-25(4-2)23-22(17-19-11-7-5-8-12-19)18-21(15-16-24-23)20-13-9-6-10-14-20/h5-16,18,22H,3-4,17H2,1-2H3
NFIPWGKWVMOVFY-UHFFFAOYSA-N
CSID:4412149, http://www.chemspider.com/Chemical-Structure.4412149.html (accessed 21:42, Apr 24, 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) = 7.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.41 (Adapted Stein & Brown method) Melting Pt (deg C): 166.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-008 (Modified Grain method) Subcooled liquid VP: 1.01E-006 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): 0.004208 log Kow used: 7.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010045 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.658E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.36 (KowWin est) Log Kaw used: -5.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9011 Biowin2 (Non-Linear Model) : 0.9235 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4380 (weeks-months) Biowin4 (Primary Survey Model) : 3.3122 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1139 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0919 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): 0.000135 Pa (1.01E-006 mm Hg) Log Koa (Koawin est ): 13.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0223 Octanol/air (Koa) model: 4.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.446 Mackay model : 0.641 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.4690 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.616 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.120 Min Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.279E+006 Log Koc: 6.798 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 = 4.317 (BCF = 2.076e+004) log Kow used: 7.36 (estimated) Volatilization from Water: Henry LC: 3.11E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.423E+004 hours (1426 days) Half-Life from Model Lake : 3.735E+005 hours (1.556E+004 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.00488 0.322 1000 Water 2 900 1000 Soil 28.7 1.8e+003 1000 Sediment 69.2 8.1e+003 0 Persistence Time: 3.08e+003 hr
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