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(2-Iodophenyl){1-[(1-methyl-2-piperidinyl)methyl]-1H-indol-3-yl}methanone
CN1CCCCC1CN2C=C(C3=CC=CC=C32)C(=O)C4=CC=CC=C4I
InChI=1S/C22H23IN2O/c1-24-13-7-6-8-16(24)14-25-15-19(17-9-3-5-12-21(17)25)22(26)18-10-2-4-11-20(18)23/h2-5,9-12,15-16H,6-8,13-14H2,1H3
KSLCYQTUSSEGPT-UHFFFAOYSA-N
CSID:8401830, http://www.chemspider.com/Chemical-Structure.8401830.html (accessed 23:13, 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.41 (Adapted Stein & Brown method) Melting Pt (deg C): 219.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.27E-011 (Modified Grain method) Subcooled liquid VP: 1.12E-008 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): 0.1211 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42375 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.617E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -10.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.269 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4277 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8641 (months ) Biowin4 (Primary Survey Model) : 2.7492 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7874 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9837 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): 1.49E-006 Pa (1.12E-008 mm Hg) Log Koa (Koawin est ): 16.269 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01 Octanol/air (Koa) model: 4.56E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.1895 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.509 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.348E+005 Log Koc: 5.728 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 = 3.009 (BCF = 1021) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 1.07E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.171E+009 hours (4.881E+007 days) Half-Life from Model Lake : 1.278E+010 hours (5.325E+008 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 0.000325 1.02 1000 Water 2.64 1.44e+003 1000 Soil 51.5 2.88e+003 1000 Sediment 45.8 1.3e+004 0 Persistence Time: 5.02e+003 hr
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