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12-Methyl-5,6,7,12-tetrahydrobenzo[6,7]cyclohepta[1,2-b]indole
c1c2c(ccc1)CCCc3c2n(c4ccccc34)C
InChI=1S/C18H17N/c1-19-17-12-5-4-10-15(17)16-11-6-8-13-7-2-3-9-14(13)18(16)19/h2-5,7,9-10,12H,6,8,11H2,1H3
OYFVQMXQHKVXCK-UHFFFAOYSA-N
CSID:5450825, http://www.chemspider.com/Chemical-Structure.5450825.html (accessed 23:08, Apr 25, 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) = 5.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.07 (Adapted Stein & Brown method) Melting Pt (deg C): 144.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.65E-007 (Modified Grain method) Subcooled liquid VP: 9.26E-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): 0.01958 log Kow used: 5.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.084841 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.391E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.84 (KowWin est) Log Kaw used: -4.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7391 Biowin2 (Non-Linear Model) : 0.6572 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5029 (weeks-months) Biowin4 (Primary Survey Model) : 3.3538 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0492 Biowin6 (MITI Non-Linear Model): 0.0254 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3705 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): 0.00123 Pa (9.26E-006 mm Hg) Log Koa (Koawin est ): 10.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00243 Octanol/air (Koa) model: 0.00404 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0807 Mackay model : 0.163 Octanol/air (Koa) model: 0.244 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.9736 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.985E+005 Log Koc: 5.600 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 = 3.796 (BCF = 6257) log Kow used: 5.84 (estimated) Volatilization from Water: Henry LC: 1.03E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 895.6 hours (37.32 days) Half-Life from Model Lake : 9902 hours (412.6 days) Removal In Wastewater Treatment: Total removal: 91.33 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.57 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 0.0255 1.23 1000 Water 4.89 900 1000 Soil 38.4 1.8e+003 1000 Sediment 56.7 8.1e+003 0 Persistence Time: 2.28e+003 hr
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