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4-(Diethylamino)-2-butyn-1-ol
CCN(CC)CC#CCO
InChI=1S/C8H15NO/c1-3-9(4-2)7-5-6-8-10/h10H,3-4,7-8H2,1-2H3
ACGZBRWTWOZSFU-UHFFFAOYSA-N
CSID:74663, http://www.chemspider.com/Chemical-Structure.74663.html (accessed 08:44, Apr 25, 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) = 0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 233.09 (Adapted Stein & Brown method) Melting Pt (deg C): 43.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00611 (Modified Grain method) Subcooled liquid VP: 0.00897 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): 4.547e+005 log Kow used: 0.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0568e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alcohols Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.44E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.497E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.31 (KowWin est) Log Kaw used: -7.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.162 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6338 Biowin2 (Non-Linear Model) : 0.4746 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7923 (weeks ) Biowin4 (Primary Survey Model) : 3.4854 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5668 Biowin6 (MITI Non-Linear Model): 0.5915 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1612 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): 1.2 Pa (0.00897 mm Hg) Log Koa (Koawin est ): 8.162 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.51E-006 Octanol/air (Koa) model: 3.56E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.06E-005 Mackay model : 0.000201 Octanol/air (Koa) model: 0.00284 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.8022 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.045 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): 0.000146 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.34 Log Koc: 1.308 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 = 0.500 (BCF = 3.162) log Kow used: 0.31 (estimated) Volatilization from Water: Henry LC: 3.44E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.022E+006 hours (8.427E+004 days) Half-Life from Model Lake : 2.206E+007 hours (9.193E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00779 2.09 1000 Water 38.2 360 1000 Soil 61.7 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 575 hr
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