Try beta.chemspider
- Charge
7-(1H-Indol-3-yl)-1-heptanaminium
c1ccc2c(c1)c(c[nH]2)CCCCCCC[NH3+]
InChI=1S/C15H22N2/c16-11-7-3-1-2-4-8-13-12-17-15-10-6-5-9-14(13)15/h5-6,9-10,12,17H,1-4,7-8,11,16H2/p+1
QMBZPQLSFZKDBT-UHFFFAOYSA-O
CSID:3405243, http://www.chemspider.com/Chemical-Structure.3405243.html (accessed 17:15, May 21, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.28 (Adapted Stein & Brown method) Melting Pt (deg C): 135.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-006 (Modified Grain method) Subcooled liquid VP: 2.36E-005 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): 101.6 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.50E-010 atm-m3/mole Group Method: 3.79E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.459E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -7.648 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.728 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8464 Biowin2 (Non-Linear Model) : 0.8061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6397 (weeks-months) Biowin4 (Primary Survey Model) : 3.4901 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3420 Biowin6 (MITI Non-Linear Model): 0.2049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5704 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): 0.00315 Pa (2.36E-005 mm Hg) Log Koa (Koawin est ): 11.728 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000953 Octanol/air (Koa) model: 0.131 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0333 Mackay model : 0.0709 Octanol/air (Koa) model: 0.913 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 239.8981 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.535 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0521 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.412E+004 Log Koc: 4.974 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 = 1.440 (BCF = 27.53) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 3.79E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.345E+006 hours (9.769E+004 days) Half-Life from Model Lake : 2.558E+007 hours (1.066E+006 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 0.00266 1.07 1000 Water 11.2 900 1000 Soil 85.6 1.8e+003 1000 Sediment 3.18 8.1e+003 0 Persistence Time: 1.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight