4-{[2-(2-Cyclohexen-1-yl)ethyl]amino}-1-butanol
C1CC=CC(C1)CCNCCCCO
InChI=1S/C12H23NO/c14-11-5-4-9-13-10-8-12-6-2-1-3-7-12/h2,6,12-14H,1,3-5,7-11H2
NVELTLDYYSDWNY-UHFFFAOYSA-N
CSID:17575717, http://www.chemspider.com/Chemical-Structure.17575717.html (accessed 07:28, Apr 18, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.04 (Adapted Stein & Brown method) Melting Pt (deg C): 70.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-005 (Modified Grain method) Subcooled liquid VP: 7.08E-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): 1619 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6441.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.234E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -6.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9662 Biowin2 (Non-Linear Model) : 0.9194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9475 (weeks ) Biowin4 (Primary Survey Model) : 3.7358 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7000 Biowin6 (MITI Non-Linear Model): 0.6820 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8344 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): 0.00944 Pa (7.08E-005 mm Hg) Log Koa (Koawin est ): 9.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000318 Octanol/air (Koa) model: 0.00111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0113 Mackay model : 0.0248 Octanol/air (Koa) model: 0.0815 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.0780 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.822 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.0181 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 348 Log Koc: 2.542 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 = 1.512 (BCF = 32.51) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 4.01E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.051E+005 hours (8546 days) Half-Life from Model Lake : 2.238E+006 hours (9.323E+004 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 0.0374 0.749 1000 Water 21.3 360 1000 Soil 78.3 720 1000 Sediment 0.281 3.24e+003 0 Persistence Time: 579 hr
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