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1-(6-Amino-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)ethanone
CC(=O)N1CC(c2c1cc(cc2)N)(C)C
InChI=1S/C12H16N2O/c1-8(15)14-7-12(2,3)10-5-4-9(13)6-11(10)14/h4-6H,7,13H2,1-3H3
FDFKETITWKJRNI-UHFFFAOYSA-N
CSID:10609402, http://www.chemspider.com/Chemical-Structure.10609402.html (accessed 10:43, May 13, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.20 (Adapted Stein & Brown method) Melting Pt (deg C): 129.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-005 (Modified Grain method) Subcooled liquid VP: 0.000138 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): 3130 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1814.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.073E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -8.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.125 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4428 Biowin2 (Non-Linear Model) : 0.3035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3465 (weeks-months) Biowin4 (Primary Survey Model) : 3.4966 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1866 Biowin6 (MITI Non-Linear Model): 0.0655 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9889 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): 0.0184 Pa (0.000138 mm Hg) Log Koa (Koawin est ): 10.125 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000163 Octanol/air (Koa) model: 0.00327 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00585 Mackay model : 0.0129 Octanol/air (Koa) model: 0.208 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.4511 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 387.4 Log Koc: 2.588 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 = 0.313 (BCF = 2.056) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 3.83E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.185E+007 hours (9.103E+005 days) Half-Life from Model Lake : 2.383E+008 hours (9.931E+006 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.000463 1.26 1000 Water 36.2 900 1000 Soil 63.7 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.13e+003 hr
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