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N-Butyl-N-(2-propyn-1-yl)-1-butanamine
CCCCN(CCCC)CC#C
InChI=1S/C11H21N/c1-4-7-10-12(9-6-3)11-8-5-2/h3H,4-5,7-11H2,1-2H3
XTEBRELWTGWYDE-UHFFFAOYSA-N
CSID:122341, http://www.chemspider.com/Chemical-Structure.122341.html (accessed 23:32, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 212.01 (Adapted Stein & Brown method) Melting Pt (deg C): 15.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.197 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1203 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 294.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.36E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.605E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -2.749 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.949 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6795 Biowin2 (Non-Linear Model) : 0.8907 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1713 (weeks ) Biowin4 (Primary Survey Model) : 3.8565 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4763 Biowin6 (MITI Non-Linear Model): 0.4754 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8514 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): 24.3 Pa (0.182 mm Hg) Log Koa (Koawin est ): 5.949 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E-007 Octanol/air (Koa) model: 2.18E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.47E-006 Mackay model : 9.89E-006 Octanol/air (Koa) model: 1.75E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.5126 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.183 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): 7.18E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2287 Log Koc: 3.359 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 = 1.761 (BCF = 57.65) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 4.36E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 18.69 hours Half-Life from Model Lake : 312.3 hours (13.01 days) Removal In Wastewater Treatment: Total removal: 9.86 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.56 percent Total to Air: 2.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.281 2.37 1000 Water 23.2 360 1000 Soil 76 720 1000 Sediment 0.567 3.24e+003 0 Persistence Time: 442 hr
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