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N-{[1-(2-Chlorobenzyl)-2-methyl-1H-indol-3-yl]methyl}-2-phenylethanamine
Cc1c(c2ccccc2n1Cc3ccccc3Cl)CNCCc4ccccc4
InChI=1S/C25H25ClN2/c1-19-23(17-27-16-15-20-9-3-2-4-10-20)22-12-6-8-14-25(22)28(19)18-21-11-5-7-13-24(21)26/h2-14,27H,15-18H2,1H3
SPQOXNJFLLYZTQ-UHFFFAOYSA-N
CSID:11870164, http://www.chemspider.com/Chemical-Structure.11870164.html (accessed 00:06, Jul 5, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.80 (Adapted Stein & Brown method) Melting Pt (deg C): 219.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.68E-011 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 0.07434 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0025018 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.664E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -8.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7712 Biowin2 (Non-Linear Model) : 0.3854 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0298 (months ) Biowin4 (Primary Survey Model) : 3.0324 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3749 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8935 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): 1.55E-006 Pa (1.16E-008 mm Hg) Log Koa (Koawin est ): 15.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94 Octanol/air (Koa) model: 824 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 = 291.1052 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.455 Min 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 : 4.778E+007 Log Koc: 7.679 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 = 4.431 (BCF = 2.7e+004) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 3.33E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.467E+007 hours (1.445E+006 days) Half-Life from Model Lake : 3.783E+008 hours (1.576E+007 days) Removal In Wastewater Treatment: Total removal: 93.62 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.84 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 0.00439 0.882 1000 Water 1.62 1.44e+003 1000 Soil 38.3 2.88e+003 1000 Sediment 60.1 1.3e+004 0 Persistence Time: 5.13e+003 hr
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