Try beta.chemspider
2-(1-Propyn-1-yl)tetrahydro-2H-thiopyran
CC#CC1CCCCS1
InChI=1S/C8H12S/c1-2-5-8-6-3-4-7-9-8/h8H,3-4,6-7H2,1H3
XKAKROCILIMZLO-UHFFFAOYSA-N
CSID:10404110, http://www.chemspider.com/Chemical-Structure.10404110.html (accessed 00:34, May 15, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 204.26 (Adapted Stein & Brown method) Melting Pt (deg C): 28.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.248 (Modified Grain method) Subcooled liquid VP: 0.267 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): 245.6 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 361.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.863E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -2.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.277 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6808 Biowin2 (Non-Linear Model) : 0.7344 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8892 (weeks ) Biowin4 (Primary Survey Model) : 3.6454 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3867 Biowin6 (MITI Non-Linear Model): 0.3347 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3159 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0352 BioHC Half-Life (days) : 10.8436 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 35.6 Pa (0.267 mm Hg) Log Koa (Koawin est ): 5.277 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.43E-008 Octanol/air (Koa) model: 4.65E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.04E-006 Mackay model : 6.74E-006 Octanol/air (Koa) model: 3.72E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.6483 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.116 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 4.89E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 955 Log Koc: 2.980 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 = 1.583 (BCF = 38.25) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 0.000118 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.084 hours Half-Life from Model Lake : 176.6 hours (7.358 days) Removal In Wastewater Treatment: Total removal: 10.62 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.07 percent Total to Air: 5.43 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.591 4.23 1000 Water 22.1 360 1000 Soil 76.9 720 1000 Sediment 0.343 3.24e+003 0 Persistence Time: 414 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight