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6-Methyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole
Cn1c2ccccc2c3c1CCNCC3
InChI=1S/C13H16N2/c1-15-12-5-3-2-4-10(12)11-6-8-14-9-7-13(11)15/h2-5,14H,6-9H2,1H3
ZBXDOQWPGBISAR-UHFFFAOYSA-N
CSID:25649, http://www.chemspider.com/Chemical-Structure.25649.html (accessed 05:05, 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) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.82 (Adapted Stein & Brown method) Melting Pt (deg C): 121.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-005 (Modified Grain method) Subcooled liquid VP: 0.000185 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): 4303 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1161.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.237E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -6.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.266 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9154 Biowin2 (Non-Linear Model) : 0.9190 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6313 (weeks-months) Biowin4 (Primary Survey Model) : 3.4650 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1109 Biowin6 (MITI Non-Linear Model): 0.0564 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0685 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): 0.0247 Pa (0.000185 mm Hg) Log Koa (Koawin est ): 9.266 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000122 Octanol/air (Koa) model: 0.000453 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00437 Mackay model : 0.00964 Octanol/air (Koa) model: 0.035 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 286.8017 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.852 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.984E+004 Log Koc: 4.298 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 = 1.116 (BCF = 13.05) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 3.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.726E+005 hours (1.136E+004 days) Half-Life from Model Lake : 2.974E+006 hours (1.239E+005 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.66 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 0.0167 0.895 1000 Water 20.1 900 1000 Soil 79.7 1.8e+003 1000 Sediment 0.129 8.1e+003 0 Persistence Time: 1.26e+003 hr
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