Try beta.chemspider
N-Butyl-N-hexyl-1-hexanamine
CCCCCCN(CCCC)CCCCCC
InChI=1S/C16H35N/c1-4-7-10-12-15-17(14-9-6-3)16-13-11-8-5-2/h4-16H2,1-3H3
BIQZXMMUGUJHNJ-UHFFFAOYSA-N
CSID:4930153, http://www.chemspider.com/Chemical-Structure.4930153.html (accessed 01:59, Apr 24, 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) = 6.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 292.24 (Adapted Stein & Brown method) Melting Pt (deg C): 43.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00201 (Modified Grain method) Subcooled liquid VP: 0.00294 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): 0.8787 log Kow used: 6.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44805 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-003 atm-m3/mole Group Method: 7.05E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.268E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.42 (KowWin est) Log Kaw used: -1.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.647 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7526 Biowin2 (Non-Linear Model) : 0.9473 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3058 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0186 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5526 Biowin6 (MITI Non-Linear Model): 0.5883 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0928 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.392 Pa (0.00294 mm Hg) Log Koa (Koawin est ): 7.647 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.65E-006 Octanol/air (Koa) model: 1.09E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000276 Mackay model : 0.000612 Octanol/air (Koa) model: 0.00087 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.8917 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.147 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000444 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.882E+004 Log Koc: 4.689 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 = 2.746 (BCF = 556.7) log Kow used: 6.42 (estimated) Volatilization from Water: Henry LC: 0.00705 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.715 hours Half-Life from Model Lake : 149 hours (6.208 days) Removal In Wastewater Treatment: Total removal: 93.63 percent Total biodegradation: 0.75 percent Total sludge adsorption: 90.96 percent Total to Air: 1.92 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.219 2.29 1000 Water 7.69 208 1000 Soil 36.9 416 1000 Sediment 55.2 1.87e+003 0 Persistence Time: 542 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight