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1-Acetyl-5-(2-aminopropyl)-7-indolinecarbonitrile
CC(Cc1cc2c(c(c1)C#N)N(CC2)C(=O)C)N
InChI=1S/C14H17N3O/c1-9(16)5-11-6-12-3-4-17(10(2)18)14(12)13(7-11)8-15/h6-7,9H,3-5,16H2,1-2H3
MCRFLQWSKTXBBS-UHFFFAOYSA-N
CSID:14270030, http://www.chemspider.com/Chemical-Structure.14270030.html (accessed 22:52, Apr 23, 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) = 0.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.27 (Adapted Stein & Brown method) Melting Pt (deg C): 157.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-007 (Modified Grain method) Subcooled liquid VP: 9.16E-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): 3740 log Kow used: 0.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6222.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.458E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.67 (KowWin est) Log Kaw used: -11.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4120 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3996 (weeks-months) Biowin4 (Primary Survey Model) : 3.5431 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0948 Biowin6 (MITI Non-Linear Model): 0.0294 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4339 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): 0.00122 Pa (9.16E-006 mm Hg) Log Koa (Koawin est ): 11.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00246 Octanol/air (Koa) model: 0.236 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0815 Mackay model : 0.164 Octanol/air (Koa) model: 0.95 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.1839 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 395.3 Log Koc: 2.597 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: 0.67 (estimated) Volatilization from Water: Henry LC: 1.19E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.674E+009 hours (3.198E+008 days) Half-Life from Model Lake : 8.372E+010 hours (3.488E+009 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.78e-006 5.22 1000 Water 43.5 900 1000 Soil 56.4 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.01e+003 hr
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