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1-[3-(Dibutylamino)-1-propyn-1-yl]cyclohexanol
CCCCN(CCCC)CC#CC1(CCCCC1)O
InChI=1S/C17H31NO/c1-3-5-14-18(15-6-4-2)16-10-13-17(19)11-8-7-9-12-17/h19H,3-9,11-12,14-16H2,1-2H3
WIRQJQJMHDTNAY-UHFFFAOYSA-N
CSID:1464238, http://www.chemspider.com/Chemical-Structure.1464238.html (accessed 14:07, May 4, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.61 (Adapted Stein & Brown method) Melting Pt (deg C): 128.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.02E-007 (Modified Grain method) Subcooled liquid VP: 4.39E-006 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): 27.78 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 109.57 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Amines Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.054E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -7.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4488 Biowin2 (Non-Linear Model) : 0.2652 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7423 (weeks-months) Biowin4 (Primary Survey Model) : 3.5615 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3506 Biowin6 (MITI Non-Linear Model): 0.2059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7857 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): 0.000585 Pa (4.39E-006 mm Hg) Log Koa (Koawin est ): 11.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00513 Octanol/air (Koa) model: 0.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.156 Mackay model : 0.291 Octanol/air (Koa) model: 0.889 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.6227 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.906 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4199 Log Koc: 3.623 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 = 2.773 (BCF = 592.8) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 1.94E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.917E+005 hours (2.049E+004 days) Half-Life from Model Lake : 5.364E+006 hours (2.235E+005 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.013 1.81 1000 Water 10.9 900 1000 Soil 80.7 1.8e+003 1000 Sediment 8.39 8.1e+003 0 Persistence Time: 1.77e+003 hr
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