Try beta.chemspider
5-Hexyn-1-amine
C#CCCCCN
InChI=1S/C6H11N/c1-2-3-4-5-6-7/h1H,3-7H2
ONUHRYKLJYSRMY-UHFFFAOYSA-N
CSID:9030675, http://www.chemspider.com/Chemical-Structure.9030675.html (accessed 07:14, May 13, 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) = 1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 142.74 (Adapted Stein & Brown method) Melting Pt (deg C): -7.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.61 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.554e+005 log Kow used: 1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30788 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.87E-006 atm-m3/mole Group Method: 8.88E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.615E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (KowWin est) Log Kaw used: -3.801 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8551 Biowin2 (Non-Linear Model) : 0.9393 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0089 (weeks ) Biowin4 (Primary Survey Model) : 3.7508 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6540 Biowin6 (MITI Non-Linear Model): 0.7603 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1173 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): 687 Pa (5.15 mm Hg) Log Koa (Koawin est ): 4.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.37E-009 Octanol/air (Koa) model: 1.74E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.58E-007 Mackay model : 3.5E-007 Octanol/air (Koa) model: 1.39E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.6589 E-12 cm3/molecule-sec Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.009 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): 2.54E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 206.4 Log Koc: 2.315 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 = 0.105 (BCF = 1.273) log Kow used: 1.05 (estimated) Volatilization from Water: Henry LC: 8.88E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 650.9 hours (27.12 days) Half-Life from Model Lake : 7183 hours (299.3 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.775 6.01 1000 Water 43.3 360 1000 Soil 55.8 720 1000 Sediment 0.0877 3.24e+003 0 Persistence Time: 360 hr
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