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5-Hexyldihydro-2(3H)-furanthione
CCCCCCC1CCC(=S)O1
InChI=1S/C10H18OS/c1-2-3-4-5-6-9-7-8-10(12)11-9/h9H,2-8H2,1H3
CKNOALIUNQWQNB-UHFFFAOYSA-N
CSID:473082, http://www.chemspider.com/Chemical-Structure.473082.html (accessed 18:29, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.39 (Adapted Stein & Brown method) Melting Pt (deg C): 57.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0007 (Modified Grain method) Subcooled liquid VP: 0.00139 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): 55.19 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.033 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.109E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -1.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.397 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7673 Biowin2 (Non-Linear Model) : 0.9009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0858 (weeks ) Biowin4 (Primary Survey Model) : 3.8480 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4572 Biowin6 (MITI Non-Linear Model): 0.4152 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3682 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): 0.185 Pa (0.00139 mm Hg) Log Koa (Koawin est ): 5.397 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E-005 Octanol/air (Koa) model: 6.12E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000584 Mackay model : 0.00129 Octanol/air (Koa) model: 4.9E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.9043 E-12 cm3/molecule-sec Half-Life = 0.488 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.860 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000939 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 22.73 Log Koc: 1.357 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 = 1.976 (BCF = 94.64) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 0.000296 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.093 hours Half-Life from Model Lake : 159.1 hours (6.629 days) Removal In Wastewater Treatment: Total removal: 22.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 11.71 percent Total to Air: 10.71 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.57 11.7 1000 Water 18.8 360 1000 Soil 78.8 720 1000 Sediment 0.8 3.24e+003 0 Persistence Time: 418 hr
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