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4-({1-[(1-Methyl-2-piperidinyl)methyl]-1H-indol-3-yl}carbonyl)-1-naphthonitrile
CN1CCCCC1CN2C=C(C3=CC=CC=C32)C(=O)C4=CC=C(C5=CC=CC=C54)C#N
InChI=1S/C27H25N3O/c1-29-15-7-6-8-20(29)17-30-18-25(23-11-4-5-12-26(23)30)27(31)24-14-13-19(16-28)21-9-2-3-10-22(21)24/h2-5,9-14,18,20H,6-8,15,17H2,1H3
ZUFOUOSXCFGRDF-UHFFFAOYSA-N
CSID:9864730, http://www.chemspider.com/Chemical-Structure.9864730.html (accessed 10:03, Apr 27, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.15 (Adapted Stein & Brown method) Melting Pt (deg C): 251.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.46E-013 (Modified Grain method) Subcooled liquid VP: 1.91E-010 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): 0.02549 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.080508 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.36E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.359E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -12.749 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6621 Biowin2 (Non-Linear Model) : 0.3079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9389 (months ) Biowin4 (Primary Survey Model) : 2.8844 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1641 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1746 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): 2.55E-008 Pa (1.91E-010 mm Hg) Log Koa (Koawin est ): 18.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 118 Octanol/air (Koa) model: 3.97E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 253.0531 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.507 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.22E+006 Log Koc: 6.346 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 = 2.667 (BCF = 464.7) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 4.36E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.711E+011 hours (1.13E+010 days) Half-Life from Model Lake : 2.957E+012 hours (1.232E+011 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 0.000111 1.01 1000 Water 4.23 1.44e+003 1000 Soil 62.3 2.88e+003 1000 Sediment 33.5 1.3e+004 0 Persistence Time: 4.21e+003 hr
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