Try beta.chemspider
N-[4-(Methylsulfanyl)benzyl]cyclooctanamine
CSc1ccc(cc1)CNC2CCCCCCC2
InChI=1S/C16H25NS/c1-18-16-11-9-14(10-12-16)13-17-15-7-5-3-2-4-6-8-15/h9-12,15,17H,2-8,13H2,1H3
IYJKZVPTZCZPGL-UHFFFAOYSA-N
CSID:3910427, http://www.chemspider.com/Chemical-Structure.3910427.html (accessed 00:52, Apr 30, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.77 (Adapted Stein & Brown method) Melting Pt (deg C): 111.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.31E-006 (Modified Grain method) Subcooled liquid VP: 5.87E-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): 5.077 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.016 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.674E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -5.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7760 Biowin2 (Non-Linear Model) : 0.5933 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6414 (weeks-months) Biowin4 (Primary Survey Model) : 3.5109 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0898 Biowin6 (MITI Non-Linear Model): 0.0304 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2559 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): 0.00783 Pa (5.87E-005 mm Hg) Log Koa (Koawin est ): 10.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000383 Octanol/air (Koa) model: 0.0118 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0137 Mackay model : 0.0298 Octanol/air (Koa) model: 0.486 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.2492 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.025 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0217 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.51E+004 Log Koc: 4.400 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 = 3.449 (BCF = 2809) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 1.25E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7604 hours (316.8 days) Half-Life from Model Lake : 8.309E+004 hours (3462 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.05 2.05 1000 Water 8.04 900 1000 Soil 50.4 1.8e+003 1000 Sediment 41.5 8.1e+003 0 Persistence Time: 1.8e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight