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5-(4,4-Dimethylpentyl)-10,11-dihydro-5H-dibenzo[b,f]azepine
c1cc3c(cc1)CCc2c(cccc2)N3CCCC(C)(C)C
InChI=1S/C21H27N/c1-21(2,3)15-8-16-22-19-11-6-4-9-17(19)13-14-18-10-5-7-12-20(18)22/h4-7,9-12H,8,13-16H2,1-3H3
RWZMWKHGLRVURW-UHFFFAOYSA-N
CSID:6510485, http://www.chemspider.com/Chemical-Structure.6510485.html (accessed 03:43, May 8, 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) = 7.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.38 (Adapted Stein & Brown method) Melting Pt (deg C): 139.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-006 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 0.0003011 log Kow used: 7.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.005688 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.33E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.013E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.66 (KowWin est) Log Kaw used: -2.587 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.247 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3280 Biowin2 (Non-Linear Model) : 0.0189 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9341 (months ) Biowin4 (Primary Survey Model) : 2.8459 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0743 Biowin6 (MITI Non-Linear Model): 0.0130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7408 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): 0.00296 Pa (2.22E-005 mm Hg) Log Koa (Koawin est ): 10.247 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00101 Octanol/air (Koa) model: 0.00434 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0353 Mackay model : 0.075 Octanol/air (Koa) model: 0.258 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.3096 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0552 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.133E+005 Log Koc: 5.329 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 = 3.911 (BCF = 8145) log Kow used: 7.66 (estimated) Volatilization from Water: Henry LC: 6.33E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 17.59 hours Half-Life from Model Lake : 335.6 hours (13.98 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 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 0.0121 1.19 1000 Water 1.43 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.7 1.3e+004 0 Persistence Time: 4.64e+003 hr
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