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2-(Dicyclohexylamino)-1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone
c1ccc2c(c1)CCc3ccccc3N2C(=O)CN(C4CCCCC4)C5CCCCC5
InChI=1S/C28H36N2O/c31-28(21-29(24-13-3-1-4-14-24)25-15-5-2-6-16-25)30-26-17-9-7-11-22(26)19-20-23-12-8-10-18-27(23)30/h7-12,17-18,24-25H,1-6,13-16,19-21H2
LCBUBFINDAZATE-UHFFFAOYSA-N
CSID:1537283, http://www.chemspider.com/Chemical-Structure.1537283.html (accessed 07:39, Jun 1, 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) = 7.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.91 (Adapted Stein & Brown method) Melting Pt (deg C): 230.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-011 (Modified Grain method) Subcooled liquid VP: 2.98E-009 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): 0.0001964 log Kow used: 7.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.58E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.164E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.00 (KowWin est) Log Kaw used: -7.642 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6634 Biowin2 (Non-Linear Model) : 0.2168 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8198 (months ) Biowin4 (Primary Survey Model) : 3.0270 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2596 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9089 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): 3.97E-007 Pa (2.98E-009 mm Hg) Log Koa (Koawin est ): 14.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.55 Octanol/air (Koa) model: 108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.7888 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.739 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.555E+005 Log Koc: 5.407 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 = 4.807 (BCF = 6.418e+004) log Kow used: 7.00 (estimated) Volatilization from Water: Henry LC: 5.58E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.142E+006 hours (8.923E+004 days) Half-Life from Model Lake : 2.336E+007 hours (9.735E+005 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 0.0138 1.48 1000 Water 1.55 1.44e+003 1000 Soil 31.7 2.88e+003 1000 Sediment 66.7 1.3e+004 0 Persistence Time: 4.67e+003 hr
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