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2-{[4-(2-Hydroxyethyl)-1-piperazinyl]methyl}-1-methyl-1H-indole-3-carbonitrile
Cn1c2ccccc2c(c1CN3CCN(CC3)CCO)C#N
InChI=1S/C17H22N4O/c1-19-16-5-3-2-4-14(16)15(12-18)17(19)13-21-8-6-20(7-9-21)10-11-22/h2-5,22H,6-11,13H2,1H3
CJBMJRZOKRFJSF-UHFFFAOYSA-N
CSID:740293, http://www.chemspider.com/Chemical-Structure.740293.html (accessed 22:22, Apr 28, 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) = 0.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.82 (Adapted Stein & Brown method) Melting Pt (deg C): 197.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-011 (Modified Grain method) Subcooled liquid VP: 1.9E-009 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): 5.093e+004 log Kow used: 0.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1949e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.259E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.16 (KowWin est) Log Kaw used: -16.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.399 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6607 Biowin2 (Non-Linear Model) : 0.5219 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1078 (months ) Biowin4 (Primary Survey Model) : 2.9055 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0429 Biowin6 (MITI Non-Linear Model): 0.0128 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0776 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): 2.53E-007 Pa (1.9E-009 mm Hg) Log Koa (Koawin est ): 16.399 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.8 Octanol/air (Koa) model: 6.15E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.1394 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2227 Log Koc: 3.348 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: 0.16 (estimated) Volatilization from Water: Henry LC: 1.41E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.173E+014 hours (2.989E+013 days) Half-Life from Model Lake : 7.825E+015 hours (3.26E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 9.89e-009 1.07 1000 Water 48.5 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 0.0955 1.3e+004 0 Persistence Time: 1.19e+003 hr
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