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1-Benzyl-5-methyl-4,5-dihydrospiro[2-benzazepine-3,1'-cyclohexane] 2-oxide
CC1CC2(CCCCC2)[N+](=C(c3c1cccc3)Cc4ccccc4)[O-]
InChI=1S/C23H27NO/c1-18-17-23(14-8-3-9-15-23)24(25)22(16-19-10-4-2-5-11-19)21-13-7-6-12-20(18)21/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3
MCLCMYDTWMAVGS-UHFFFAOYSA-N
CSID:2819300, http://www.chemspider.com/Chemical-Structure.2819300.html (accessed 14:03, May 11, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.88 (Adapted Stein & Brown method) Melting Pt (deg C): 265.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-016 (Modified Grain method) Subcooled liquid VP: 5.76E-014 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): 1.479 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00029877 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.82E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.958E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -12.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6418 Biowin2 (Non-Linear Model) : 0.3750 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1202 (months ) Biowin4 (Primary Survey Model) : 3.0795 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0973 Biowin6 (MITI Non-Linear Model): 0.0215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5793 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): 7.68E-012 Pa (5.76E-014 mm Hg) Log Koa (Koawin est ): 16.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E+005 Octanol/air (Koa) model: 1.97E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.5752 E-12 cm3/molecule-sec Half-Life = 0.474 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.686 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.775E+006 Log Koc: 6.891 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 = 0.500 (BCF = 3.162) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 6.82E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.57E+011 hours (6.542E+009 days) Half-Life from Model Lake : 1.713E+012 hours (7.137E+010 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.132 11.4 1000 Water 10.2 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 7.08 1.3e+004 0 Persistence Time: 2.23e+003 hr
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