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6-[2-(Diisopropylamino)ethoxy]-3-methyl-4-hexyn-3-ol
CCC(C)(C#CCOCCN(C(C)C)C(C)C)O
InChI=1S/C15H29NO2/c1-7-15(6,17)9-8-11-18-12-10-16(13(2)3)14(4)5/h13-14,17H,7,10-12H2,1-6H3
IQMQEMUEZMXKRR-UHFFFAOYSA-N
CSID:123549, http://www.chemspider.com/Chemical-Structure.123549.html (accessed 02:04, Apr 26, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.13 (Adapted Stein & Brown method) Melting Pt (deg C): 97.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-005 (Modified Grain method) Subcooled liquid VP: 5.43E-005 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): 2764 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Propargyl Ethers Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.313E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -9.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.286 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1106 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1592 (months ) Biowin4 (Primary Survey Model) : 3.0281 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0354 Biowin6 (MITI Non-Linear Model): 0.0227 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5354 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): 0.00724 Pa (5.43E-005 mm Hg) Log Koa (Koawin est ): 11.286 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000414 Octanol/air (Koa) model: 0.0474 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0147 Mackay model : 0.0321 Octanol/air (Koa) model: 0.791 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 177.2333 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.724 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): 0.0234 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 75.81 Log Koc: 1.880 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 = 1.022 (BCF = 10.53) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 2.2E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.253E+007 hours (1.772E+006 days) Half-Life from Model Lake : 4.64E+008 hours (1.933E+007 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 0.000143 1.45 1000 Water 18.5 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 2.13e+003 hr
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