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2-[(Cyclohexylmethyl)amino]-1-butanol
CCC(CO)NCC1CCCCC1
InChI=1S/C11H23NO/c1-2-11(9-13)12-8-10-6-4-3-5-7-10/h10-13H,2-9H2,1H3
FKTXWIOLQIBLKJ-UHFFFAOYSA-N
CSID:11870205, http://www.chemspider.com/Chemical-Structure.11870205.html (accessed 16:35, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 284.31 (Adapted Stein & Brown method) Melting Pt (deg C): 49.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000219 (Modified Grain method) Subcooled liquid VP: 0.000367 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): 3699 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40787 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.444E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -6.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9719 Biowin2 (Non-Linear Model) : 0.9312 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9741 (weeks ) Biowin4 (Primary Survey Model) : 3.7531 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5643 Biowin6 (MITI Non-Linear Model): 0.5391 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4181 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): 0.0489 Pa (0.000367 mm Hg) Log Koa (Koawin est ): 9.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.13E-005 Octanol/air (Koa) model: 0.000579 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00221 Mackay model : 0.00488 Octanol/air (Koa) model: 0.0443 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.1321 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.096 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00355 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 173.6 Log Koc: 2.239 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 = 1.243 (BCF = 17.49) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 3.43E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.324E+005 hours (9682 days) Half-Life from Model Lake : 2.535E+006 hours (1.056E+005 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 0.0487 2.19 1000 Water 20.4 360 1000 Soil 79.4 720 1000 Sediment 0.147 3.24e+003 0 Persistence Time: 658 hr
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