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3-Isopropyl-2-methyl-6-(1-pyrrolidinyl)-4-hexyn-3-ol
CC(C)C(C#CCN1CCCC1)(C(C)C)O
InChI=1S/C14H25NO/c1-12(2)14(16,13(3)4)8-7-11-15-9-5-6-10-15/h12-13,16H,5-6,9-11H2,1-4H3
GVMWHINZEJCFQM-UHFFFAOYSA-N
CSID:688966, http://www.chemspider.com/Chemical-Structure.688966.html (accessed 19:34, Jun 5, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 296.95 (Adapted Stein & Brown method) Melting Pt (deg C): 95.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-005 (Modified Grain method) Subcooled liquid VP: 0.000164 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): 1145 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6577.9 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 : 8.29E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.830E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -7.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.360 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2520 Biowin2 (Non-Linear Model) : 0.0162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2387 (months ) Biowin4 (Primary Survey Model) : 3.0840 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0590 Biowin6 (MITI Non-Linear Model): 0.0427 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6771 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): 0.0219 Pa (0.000164 mm Hg) Log Koa (Koawin est ): 10.360 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000137 Octanol/air (Koa) model: 0.00562 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00493 Mackay model : 0.0109 Octanol/air (Koa) model: 0.31 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.7236 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.967 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): 0.00789 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 502.2 Log Koc: 2.701 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 = 1.525 (BCF = 33.52) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 8.29E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.056E+006 hours (4.398E+004 days) Half-Life from Model Lake : 1.151E+007 hours (4.798E+005 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 0.00404 1.93 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.226 1.3e+004 0 Persistence Time: 2.5e+003 hr
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