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N-{2-[5-(2-Methyl-2-propanyl)-1H-indol-3-yl]ethyl}-N-propyl-1-propanamine
CCCN(CCC)CCC1=CNC2=C1C=C(C=C2)C(C)(C)C
InChI=1S/C20H32N2/c1-6-11-22(12-7-2)13-10-16-15-21-19-9-8-17(14-18(16)19)20(3,4)5/h8-9,14-15,21H,6-7,10-13H2,1-5H3
DYTVKALKIFCPRB-UHFFFAOYSA-N
CSID:8908343, http://www.chemspider.com/Chemical-Structure.8908343.html (accessed 14:23, Jun 16, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.21 (Adapted Stein & Brown method) Melting Pt (deg C): 152.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-007 (Modified Grain method) Subcooled liquid VP: 5.25E-006 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): 1.338 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2036 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.16E-009 atm-m3/mole Group Method: 7.56E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.772E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -6.676 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2700 Biowin2 (Non-Linear Model) : 0.0097 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9934 (months ) Biowin4 (Primary Survey Model) : 2.9042 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0273 Biowin6 (MITI Non-Linear Model): 0.0182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3444 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): 0.0007 Pa (5.25E-006 mm Hg) Log Koa (Koawin est ): 12.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00429 Octanol/air (Koa) model: 0.769 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.134 Mackay model : 0.255 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 302.3349 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.472 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.195 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.432E+005 Log Koc: 5.808 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 = 3.779 (BCF = 6014) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 7.56E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.342E+005 hours (5594 days) Half-Life from Model Lake : 1.465E+006 hours (6.103E+004 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 0.00788 0.849 1000 Water 3.45 1.44e+003 1000 Soil 44.5 2.88e+003 1000 Sediment 52.1 1.3e+004 0 Persistence Time: 3.82e+003 hr
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