- Double-bond stereo
(2Z)-2-[(Dimethylamino)methylene]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
Cc1ccc2c(c1)c3c([nH]2)C(=O)/C(=C\N(C)C)/CC3
InChI=1S/C16H18N2O/c1-10-4-7-14-13(8-10)12-6-5-11(9-18(2)3)16(19)15(12)17-14/h4,7-9,17H,5-6H2,1-3H3/b11-9-
IYCQUTZPKUTYOB-LUAWRHEFSA-N
CSID:1375846, http://www.chemspider.com/Chemical-Structure.1375846.html (accessed 05:31, Mar 29, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.07 (Adapted Stein & Brown method) Melting Pt (deg C): 162.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-007 (Modified Grain method) Subcooled liquid VP: 3.77E-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): 550.9 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 151.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.42E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.990E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -10.518 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.578 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5374 Biowin2 (Non-Linear Model) : 0.1067 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2101 (months ) Biowin4 (Primary Survey Model) : 3.0335 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0256 Biowin6 (MITI Non-Linear Model): 0.0184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7632 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): 0.000503 Pa (3.77E-006 mm Hg) Log Koa (Koawin est ): 13.578 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00597 Octanol/air (Koa) model: 9.29 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.177 Mackay model : 0.323 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.2122 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.628 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6603 Log Koc: 3.820 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 = 0.819 (BCF = 6.597) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 7.42E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.258E+009 hours (5.243E+007 days) Half-Life from Model Lake : 1.373E+010 hours (5.72E+008 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 4.74e-006 0.856 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.302 1.3e+004 0 Persistence Time: 2.7e+003 hr
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