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4-[2-(4-Chlorophenyl)-5-(2-methyl-2-propanyl)-1H-indol-3-yl]-1-butanamine
CC(C)(C)c1ccc2c(c1)c(c([nH]2)c3ccc(cc3)Cl)CCCCN
InChI=1S/C22H27ClN2/c1-22(2,3)16-9-12-20-19(14-16)18(6-4-5-13-24)21(25-20)15-7-10-17(23)11-8-15/h7-12,14,25H,4-6,13,24H2,1-3H3
HALBTDTTYXVKQQ-UHFFFAOYSA-N
CSID:3242469, http://www.chemspider.com/Chemical-Structure.3242469.html (accessed 02:04, Apr 26, 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) = 6.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.21 (Adapted Stein & Brown method) Melting Pt (deg C): 211.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-010 (Modified Grain method) Subcooled liquid VP: 3.05E-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): 0.0722 log Kow used: 6.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0096314 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-011 atm-m3/mole Group Method: 1.99E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.038E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.92 (KowWin est) Log Kaw used: -8.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.769 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) : -0.0854 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6737 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): 4.07E-006 Pa (3.05E-008 mm Hg) Log Koa (Koawin est ): 15.769 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.738 Octanol/air (Koa) model: 1.44E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.1498 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.541 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.686E+006 Log Koc: 6.825 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 = 4.630 (BCF = 4.268e+004) log Kow used: 6.92 (estimated) Volatilization from Water: Henry LC: 1.99E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.543E+007 hours (2.31E+006 days) Half-Life from Model Lake : 6.047E+008 hours (2.519E+007 days) Removal In Wastewater Treatment: Total removal: 93.81 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.03 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 0.00158 1.08 1000 Water 1.36 1.44e+003 1000 Soil 41.5 2.88e+003 1000 Sediment 57.1 1.3e+004 0 Persistence Time: 5.8e+003 hr
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