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N-{[1-(2-Chlorobenzyl)-2-methyl-1H-indol-3-yl]methyl}-2-methyl-2-butanamine
CCC(C)(C)NCc1c(n(c2c1cccc2)Cc3ccccc3Cl)C
InChI=1S/C22H27ClN2/c1-5-22(3,4)24-14-19-16(2)25(21-13-9-7-11-18(19)21)15-17-10-6-8-12-20(17)23/h6-13,24H,5,14-15H2,1-4H3
LBEPHVOKVVGTPQ-UHFFFAOYSA-N
CSID:11873853, http://www.chemspider.com/Chemical-Structure.11873853.html (accessed 17:29, 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) = 6.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.86 (Adapted Stein & Brown method) Melting Pt (deg C): 187.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.91E-009 (Modified Grain method) Subcooled liquid VP: 3.94E-007 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): 0.1528 log Kow used: 6.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.037465 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.66E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.418E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.54 (KowWin est) Log Kaw used: -7.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4207 Biowin2 (Non-Linear Model) : 0.0166 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9457 (months ) Biowin4 (Primary Survey Model) : 2.9916 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1902 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0857 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): 5.25E-005 Pa (3.94E-007 mm Hg) Log Koa (Koawin est ): 13.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0571 Octanol/air (Koa) model: 21.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.673 Mackay model : 0.82 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 276.0779 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.895 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.207E+006 Log Koc: 6.717 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 = 4.337 (BCF = 2.171e+004) log Kow used: 6.54 (estimated) Volatilization from Water: Henry LC: 9.66E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.142E+006 hours (4.758E+004 days) Half-Life from Model Lake : 1.246E+007 hours (5.19E+005 days) Removal In Wastewater Treatment: Total removal: 93.49 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.71 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 0.00457 0.93 1000 Water 1.72 1.44e+003 1000 Soil 39 2.88e+003 1000 Sediment 59.2 1.3e+004 0 Persistence Time: 5.07e+003 hr
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